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KEYORGANICS-ZINC01388002

 MMsINC code: MMs02097541
Type: Neutral
Formula: C16H11Cl2NO3S
SMILES:   Clc1cccc(Cl)c1COc1c2cccnc2sc1C(OC)=O
InChI:   InChI=1/C16H11Cl2NO3S/c1-21-16(20)14-13(9-4-3-7-19-15(9)23-14)22-8-10-11(17)5-2-6-12(10)18/h2-7H,8H2,1H3

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Potential Energy
Epot(MMFF94)=81.4944 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: 0.0253664  Sterimol/B1: 2.44193  Sterimol/B2: 2.44218  Sterimol/B3: 2.95412
  Sterimol/B4: 10.3499  Sterimol/L: 14.3632 
 
 Surface and Volume Properties
  Accessible surface: 537.822  Positive charged surface: 280.396  Negative charged surface: 252.304  Volume: 302.125
  Hydrophobic surface: 479.319  Hydrophilic surface: 58.503
 
 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.