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CHEMDIV-ZINC03065946

 MMsINC code: MMs00909536
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2OC)c1NCc1cccnc1
InChI:   InChI=1/C21H21N3O2S/c1-26-17-9-3-2-8-16(17)24-20(25)19-15-7-4-10-18(15)27-21(19)23-13-14-6-5-11-22-12-14/h2-3,5-6,8-9,11-12,23H,4,7,10,13H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.25007  SlogP: 4.77114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147016  Sterimol/B1: 2.31476  Sterimol/B2: 4.01981  Sterimol/B3: 6.21136
  Sterimol/B4: 10.1493  Sterimol/L: 14.3993 
 
 Surface and Volume Properties
  Accessible surface: 660.694  Positive charged surface: 467.568  Negative charged surface: 193.126  Volume: 360.625
  Hydrophobic surface: 599.159  Hydrophilic surface: 61.535
 
 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.