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CHEMBRIDGE-ZINC00208216

 MMsINC code: MMs00595760
Type: Neutral
Formula: C11H12N2OS
SMILES:   s1c2c(c3c1N=CNC3=O)C(CCC2)C
InChI:   InChI=1/C11H12N2OS/c1-6-3-2-4-7-8(6)9-10(14)12-5-13-11(9)15-7/h5-6H,2-4H2,1H3,(H,12,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=37.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -3.65677  SlogP: 2.59107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672788  Sterimol/B1: 2.11864  Sterimol/B2: 2.28816  Sterimol/B3: 3.49121
  Sterimol/B4: 7.07125  Sterimol/L: 11.9723 
 
 Surface and Volume Properties
  Accessible surface: 388.555  Positive charged surface: 263.314  Negative charged surface: 125.241  Volume: 199.5
  Hydrophobic surface: 266.837  Hydrophilic surface: 121.718
 
 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.