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ANALYTICONDISCOVERY-ZINC03841762

 MMsINC code: MMs00028502
Type: Neutral
Formula: C25H24N4O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)c3ccc(N(C)C)cc3)C2=O)
cc1
InChI:   InChI=1/C25H24N4O3S/c1-27(2)19-6-3-16(4-7-19)24(31)28-10-11-29-22(14-28)23(30)26-21-8-5-17(13-20(21)25(29)32)18-9-12-33-15-18/h3-9,12-13,15,22H,10-11,14H2,1-2H3,(H,26,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.558 g/mol  logS: -5.76681  SlogP: 3.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113161  Sterimol/B1: 2.67425  Sterimol/B2: 3.61007  Sterimol/B3: 6.16971
  Sterimol/B4: 8.42943  Sterimol/L: 19.0928 
 
 Surface and Volume Properties
  Accessible surface: 712.569  Positive charged surface: 427.34  Negative charged surface: 285.229  Volume: 422.625
  Hydrophobic surface: 591.89  Hydrophilic surface: 120.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.