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CHEMBRIDGE-ZINC00091818

MMsINC code: MMs00587332

Type: Neutral
Formula: C12H14N2OS
SMILES:   s1c2CC(CCc2c2c1N=CNC2=O)CC
InChI:   InChI=1/C12H14N2OS/c1-2-7-3-4-8-9(5-7)16-12-10(8)11(15)13-6-14-12/h6-7H,2-5H2,1H3,(H,13,14,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=14.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -4.17199  SlogP: 2.66614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457961  Sterimol/B1: 2.55912  Sterimol/B2: 3.61984  Sterimol/B3: 3.82901
  Sterimol/B4: 4.61627  Sterimol/L: 14.0934 
 
 Surface and Volume Properties
  Accessible surface: 423.389  Positive charged surface: 284.685  Negative charged surface: 138.704  Volume: 218.625
  Hydrophobic surface: 285.668  Hydrophilic surface: 137.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.