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CHEMBRIDGE-ZINC00352591

 MMsINC code: MMs00609141
Type: Neutral
Formula: C13H12N2OS2
SMILES:   S1C=2N(CC1=C)C(=O)c1c3CCCCc3sc1N=2
InChI:   InChI=1/C13H12N2OS2/c1-7-6-15-12(16)10-8-4-2-3-5-9(8)18-11(10)14-13(15)17-7/h1-6H2

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Potential Energy
Epot(MMFF94)=20.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -4.30203  SlogP: 3.33064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241245  Sterimol/B1: 2.93544  Sterimol/B2: 2.96425  Sterimol/B3: 3.48045
  Sterimol/B4: 5.15207  Sterimol/L: 15.1361 
 
 Surface and Volume Properties
  Accessible surface: 461.35  Positive charged surface: 260.84  Negative charged surface: 200.509  Volume: 243.25
  Hydrophobic surface: 318.227  Hydrophilic surface: 143.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.