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COMGENEX-ZINC06690819

 MMsINC code: MMs01186364
Type: Neutral
Formula: C20H23ClN4OS
SMILES:   Clc1ccc(cc1)-c1nc2SC=Cn2c1CN1CCN(CC1)C(=O)C(C)C
InChI:   InChI=1/C20H23ClN4OS/c1-14(2)19(26)24-9-7-23(8-10-24)13-17-18(15-3-5-16(21)6-4-15)22-20-25(17)11-12-27-20/h3-6,11-12,14H,7-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.95 g/mol  logS: -4.87886  SlogP: 4.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668016  Sterimol/B1: 2.43023  Sterimol/B2: 4.62995  Sterimol/B3: 5.03962
  Sterimol/B4: 8.35673  Sterimol/L: 16.5598 
 
 Surface and Volume Properties
  Accessible surface: 637.174  Positive charged surface: 348.395  Negative charged surface: 288.78  Volume: 374.5
  Hydrophobic surface: 535.183  Hydrophilic surface: 101.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01186365
COMGENEX-ZINC06690819