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ENAMINE-ZINC03423578

 MMsINC code: MMs01433242
Type: Neutral
Formula: C16H15ClN2OS3
SMILES:   Clc1sc(cc1)CSCC(=O)Nc1sc2cc(ccc2n1)CC
InChI:   InChI=1/C16H15ClN2OS3/c1-2-10-3-5-12-13(7-10)23-16(18-12)19-15(20)9-21-8-11-4-6-14(17)22-11/h3-7H,2,8-9H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=58.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.96 g/mol  logS: -7.47496  SlogP: 5.71187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202211  Sterimol/B1: 2.95483  Sterimol/B2: 4.23818  Sterimol/B3: 4.32602
  Sterimol/B4: 5.27505  Sterimol/L: 21.6051 
 
 Surface and Volume Properties
  Accessible surface: 644.804  Positive charged surface: 315.671  Negative charged surface: 329.133  Volume: 331.25
  Hydrophobic surface: 510.988  Hydrophilic surface: 133.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.