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COMGENEX-ZINC04806020

 MMsINC code: MMs01163284
Type: Neutral
Formula: C19H21ClN2O2S2
SMILES:   Clc1ccc(cc1)C(=O)N1C(SCC1C(=O)NCCCC)c1sccc1
InChI:   InChI=1/C19H21ClN2O2S2/c1-2-3-10-21-17(23)15-12-26-19(16-5-4-11-25-16)22(15)18(24)13-6-8-14(20)9-7-13/h4-9,11,15,19H,2-3,10,12H2,1H3,(H,21,23)/t15-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=186.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.974 g/mol  logS: -5.9721  SlogP: 4.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102098  Sterimol/B1: 3.20888  Sterimol/B2: 4.42272  Sterimol/B3: 5.49183
  Sterimol/B4: 5.656  Sterimol/L: 19.1738 
 
 Surface and Volume Properties
  Accessible surface: 639.376  Positive charged surface: 363.83  Negative charged surface: 275.546  Volume: 363.75
  Hydrophobic surface: 533.309  Hydrophilic surface: 106.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.