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ANALYTICONDISCOVERY-ZINC08294999

 MMsINC code: MMs00039083
Type: Neutral
Formula: C25H24N4O3S
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)c4n(ccc4)C)C3)C2=O)
cc1
InChI:   InChI=1/C25H24N4O3S/c1-28-11-3-4-21(28)23(30)26-17-13-22-24(31)27-20-10-7-16(12-19(20)25(32)29(22)14-17)15-5-8-18(33-2)9-6-15/h3-12,17,22H,13-14H2,1-2H3,(H,26,30)(H,27,31)/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.558 g/mol  logS: -6.00496  SlogP: 3.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149351  Sterimol/B1: 2.61493  Sterimol/B2: 3.18967  Sterimol/B3: 3.75717
  Sterimol/B4: 9.15714  Sterimol/L: 22.2001 
 
 Surface and Volume Properties
  Accessible surface: 734.728  Positive charged surface: 414.99  Negative charged surface: 309.898  Volume: 425.875
  Hydrophobic surface: 542.662  Hydrophilic surface: 192.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.