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KEYORGANICS-ZINC01387994

 MMsINC code: MMs02097533
Type: Neutral
Formula: C16H11Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)COc1c2cccnc2sc1C(OC)=O
InChI:   InChI=1/C16H11Cl2NO3S/c1-21-16(20)14-13(10-3-2-6-19-15(10)23-14)22-8-9-4-5-11(17)12(18)7-9/h2-7H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.24 g/mol  logS: -6.21318  SlogP: 5.2351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249722  Sterimol/B1: 2.39403  Sterimol/B2: 2.63259  Sterimol/B3: 2.9794
  Sterimol/B4: 10.7819  Sterimol/L: 15.4362 
 
 Surface and Volume Properties
  Accessible surface: 564.562  Positive charged surface: 274.663  Negative charged surface: 285.045  Volume: 304.625
  Hydrophobic surface: 505.385  Hydrophilic surface: 59.177
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.