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CHEMBRIDGE-ZINC01187975

 MMsINC code: MMs00683957
Type: Neutral
Formula: C19H16ClNO3S2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CC2OCCC2)C\1=O
InChI:   InChI=1/C19H16ClNO3S2/c20-13-5-3-12(4-6-13)16-8-7-14(24-16)10-17-18(22)21(19(25)26-17)11-15-2-1-9-23-15/h3-8,10,15H,1-2,9,11H2/b17-10+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=77.1581 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: 0.0526206  Sterimol/B1: 2.99943  Sterimol/B2: 3.90927  Sterimol/B3: 5.36254
  Sterimol/B4: 7.58687  Sterimol/L: 14.8465 
 
 Surface and Volume Properties
  Accessible surface: 596.213  Positive charged surface: 280.01  Negative charged surface: 316.203  Volume: 353.375
  Hydrophobic surface: 467.691  Hydrophilic surface: 128.522
 
 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.