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ENAMINE-ZINC02621642

 MMsINC code: MMs01255778
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1ccc(cc1)CNC(=O)CSc1ncnc2sc(cc12)CC
InChI:   InChI=1/C17H16ClN3OS2/c1-2-13-7-14-16(20-10-21-17(14)24-13)23-9-15(22)19-8-11-3-5-12(18)6-4-11/h3-7,10H,2,8-9H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=47.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.07525  SlogP: 4.58197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321262  Sterimol/B1: 2.2389  Sterimol/B2: 3.00779  Sterimol/B3: 4.42222
  Sterimol/B4: 7.32702  Sterimol/L: 20.8203 
 
 Surface and Volume Properties
  Accessible surface: 644.354  Positive charged surface: 353.831  Negative charged surface: 285.063  Volume: 333.75
  Hydrophobic surface: 466.96  Hydrophilic surface: 177.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.