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NANOSIN-ZINC00127326

 MMsINC code: MMs02190054
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1ccc(NC(=O)c2c3CCCc3sc2NC(=O)C)cc1
InChI:   InChI=1/C16H15ClN2O2S/c1-9(20)18-16-14(12-3-2-4-13(12)22-16)15(21)19-11-7-5-10(17)6-8-11/h5-8H,2-4H2,1H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=95.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -4.83721  SlogP: 4.10084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788179  Sterimol/B1: 2.30713  Sterimol/B2: 3.00002  Sterimol/B3: 3.87591
  Sterimol/B4: 9.97491  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 564.861  Positive charged surface: 310.645  Negative charged surface: 254.216  Volume: 296.25
  Hydrophobic surface: 486.091  Hydrophilic surface: 78.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.