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ANALYTICONDISCOVERY-ZINC08296910

 MMsINC code: MMs00039629
Type: Neutral
Formula: C22H24N4O3S
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)CNC)C3)C2=O)cc1
InChI:   InChI=1/C22H24N4O3S/c1-23-11-20(27)24-15-10-19-21(28)25-18-8-5-14(9-17(18)22(29)26(19)12-15)13-3-6-16(30-2)7-4-13/h3-9,15,19,23H,10-12H2,1-2H3,(H,24,27)(H,25,28)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -5.51385  SlogP: 1.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172607  Sterimol/B1: 3.39471  Sterimol/B2: 3.43746  Sterimol/B3: 3.45148
  Sterimol/B4: 8.28704  Sterimol/L: 21.7009 
 
 Surface and Volume Properties
  Accessible surface: 707.055  Positive charged surface: 435.947  Negative charged surface: 259.975  Volume: 393.25
  Hydrophobic surface: 503.327  Hydrophilic surface: 203.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.