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COMGENEX-ZINC06696707

 MMsINC code: MMs01188519
Type: Neutral
Formula: C20H19ClN4O2S
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.917 g/mol  logS: -5.89066  SlogP: 4.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521929  Sterimol/B1: 3.53176  Sterimol/B2: 3.55618  Sterimol/B3: 4.0534
  Sterimol/B4: 7.3261  Sterimol/L: 21.0096 
 
 Surface and Volume Properties
  Accessible surface: 678.557  Positive charged surface: 356.433  Negative charged surface: 322.125  Volume: 372.25
  Hydrophobic surface: 437.335  Hydrophilic surface: 241.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01188520
COMGENEX-ZINC06696707