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ENAMINE-ZINC05976566

 MMsINC code: MMs01649285
Type: Neutral
Formula: C12H14ClN3OS
SMILES:   Clc1ccc(cc1)C1=NN=C(SC1)NCCOC
InChI:   InChI=1/C12H14ClN3OS/c1-17-7-6-14-12-16-15-11(8-18-12)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=67.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.783 g/mol  logS: -4.23743  SlogP: 2.3829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210819  Sterimol/B1: 2.52065  Sterimol/B2: 3.7989  Sterimol/B3: 4.10371
  Sterimol/B4: 4.17872  Sterimol/L: 18.1628 
 
 Surface and Volume Properties
  Accessible surface: 521.008  Positive charged surface: 311.186  Negative charged surface: 209.822  Volume: 254.5
  Hydrophobic surface: 409.925  Hydrophilic surface: 111.083
 
 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.