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ENAMINE-ZINC05938214

 MMsINC code: MMs01647244
Type: Neutral
Formula: C15H11Cl2N3OS2
SMILES:   Clc1cc(NC(=O)C(Sc2ncnc3sccc23)C)cc(Cl)c1
InChI:   InChI=1/C15H11Cl2N3OS2/c1-8(13(21)20-11-5-9(16)4-10(17)6-11)23-15-12-2-3-22-14(12)18-7-19-15/h2-8H,1H3,(H,20,21)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=66.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.311 g/mol  logS: -7.67755  SlogP: 5.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207228  Sterimol/B1: 2.44696  Sterimol/B2: 3.13129  Sterimol/B3: 3.76111
  Sterimol/B4: 7.04548  Sterimol/L: 18.1842 
 
 Surface and Volume Properties
  Accessible surface: 587.686  Positive charged surface: 235.313  Negative charged surface: 346.683  Volume: 312.5
  Hydrophobic surface: 446.146  Hydrophilic surface: 141.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.