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PUBCHEM-ZINC05714030

 MMsINC code: MMs03356119
Type: Neutral
Formula: C19H16ClNO3S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC2OCCC2)C\1=O
InChI:   InChI=1/C19H16ClNO3S2/c20-13-4-1-3-12(9-13)16-7-6-14(24-16)10-17-18(22)21(19(25)26-17)11-15-5-2-8-23-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2/b17-10+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -7.81401  SlogP: 4.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521939  Sterimol/B1: 2.84091  Sterimol/B2: 2.88519  Sterimol/B3: 4.08556
  Sterimol/B4: 8.93657  Sterimol/L: 15.9505 
 
 Surface and Volume Properties
  Accessible surface: 599.186  Positive charged surface: 283.586  Negative charged surface: 315.6  Volume: 351.875
  Hydrophobic surface: 470.393  Hydrophilic surface: 128.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.