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CHEMBRIDGE-ZINC01074013

 MMsINC code: MMs00658827
Type: Neutral
Formula: C22H17ClN4O3S
SMILES:   Clc1ccc2c(nc(cc2C(=O)Nc2sc(C(OC)=O)c(n2)C)-c2ncccc2)c1C
InChI:   InChI=1/C22H17ClN4O3S/c1-11-15(23)8-7-13-14(10-17(26-18(11)13)16-6-4-5-9-24-16)20(28)27-22-25-12(2)19(31-22)21(29)30-3/h4-10H,1-3H3,(H,25,27,28)

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Potential Energy
Epot(MMFF94)=110.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.922 g/mol  logS: -6.26342  SlogP: 5.06244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497117  Sterimol/B1: 2.2539  Sterimol/B2: 2.60163  Sterimol/B3: 4.70138
  Sterimol/B4: 9.55297  Sterimol/L: 18.5949 
 
 Surface and Volume Properties
  Accessible surface: 708.377  Positive charged surface: 409.755  Negative charged surface: 293.311  Volume: 392.75
  Hydrophobic surface: 582.823  Hydrophilic surface: 125.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.