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ENAMINE-ZINC03411205

 MMsINC code: MMs01425866
Type: Neutral
Formula: C18H17ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)N)C)n1Cc1ccccc1
InChI:   InChI=1/C18H17ClN4OS/c1-12(16(20)24)25-18-22-21-17(14-7-9-15(19)10-8-14)23(18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H2,20,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=80.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -7.29415  SlogP: 3.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903425  Sterimol/B1: 2.41588  Sterimol/B2: 3.2617  Sterimol/B3: 4.04837
  Sterimol/B4: 8.20809  Sterimol/L: 17.1542 
 
 Surface and Volume Properties
  Accessible surface: 598.005  Positive charged surface: 298.006  Negative charged surface: 299.999  Volume: 337
  Hydrophobic surface: 417.408  Hydrophilic surface: 180.597
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.