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CHEMBRIDGE-ZINC01146651

 MMsINC code: MMs00671469
Type: Neutral
Formula: C17H9Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\SC(=O)N(CC#C)C\1=O
InChI:   InChI=1/C17H9Cl2NO3S/c1-2-7-20-16(21)15(24-17(20)22)9-11-4-6-14(23-11)12-5-3-10(18)8-13(12)19/h1,3-6,8-9H,7H2/b15-9-

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Potential Energy
Epot(MMFF94)=29.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.235 g/mol  logS: -7.51865  SlogP: 4.92291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596988  Sterimol/B1: 2.45393  Sterimol/B2: 4.07332  Sterimol/B3: 5.07949
  Sterimol/B4: 6.27613  Sterimol/L: 17.184 
 
 Surface and Volume Properties
  Accessible surface: 588.188  Positive charged surface: 216.83  Negative charged surface: 371.358  Volume: 312.25
  Hydrophobic surface: 458.241  Hydrophilic surface: 129.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.