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CHEMBRIDGE-ZINC00727188

 MMsINC code: MMs00642450
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2C)c1NC(=O)c1cccnc1
InChI:   InChI=1/C21H19N3O2S/c1-13-6-2-3-9-16(13)23-20(26)18-15-8-4-10-17(15)27-21(18)24-19(25)14-7-5-11-22-12-14/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.76579  SlogP: 4.44476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956272  Sterimol/B1: 2.34433  Sterimol/B2: 5.04458  Sterimol/B3: 5.79024
  Sterimol/B4: 9.21391  Sterimol/L: 14.737 
 
 Surface and Volume Properties
  Accessible surface: 631.883  Positive charged surface: 399.164  Negative charged surface: 232.719  Volume: 353.625
  Hydrophobic surface: 554.984  Hydrophilic surface: 76.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.