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COMGENEX-ZINC06696707

 MMsINC code: MMs01188520
Type: Ionized
Formula: C20H18ClN4O2S-
SMILES:   Clc1ccc(NC(=S)NCc2nc3cc(ccc3n2CC2CC2)C(=O)[O-])cc1
InChI:   InChI=1/C20H19ClN4O2S/c21-14-4-6-15(7-5-14)23-20(28)22-10-18-24-16-9-13(19(26)27)3-8-17(16)25(18)11-12-1-2-12/h3-9,12H,1-2,10-11H2,(H,26,27)(H2,22,23,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.909 g/mol  logS: -6.15111  SlogP: 3.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977783  Sterimol/B1: 3.85721  Sterimol/B2: 4.44445  Sterimol/B3: 5.05614
  Sterimol/B4: 6.40868  Sterimol/L: 20.3455 
 
 Surface and Volume Properties
  Accessible surface: 668.39  Positive charged surface: 312.319  Negative charged surface: 356.071  Volume: 375.625
  Hydrophobic surface: 438.556  Hydrophilic surface: 229.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01188519
COMGENEX-ZINC06696707