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CHEMBRIDGE-ZINC00433824

 MMsINC code: MMs00613664
Type: Neutral
Formula: C14H15N3OS2
SMILES:   s1c(nnc1SCC)NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C14H15N3OS2/c1-2-19-14-17-16-13(20-14)15-12(18)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16,18)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=48.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -5.28655  SlogP: 3.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267538  Sterimol/B1: 3.6238  Sterimol/B2: 3.64277  Sterimol/B3: 3.75364
  Sterimol/B4: 4.69147  Sterimol/L: 19.2509 
 
 Surface and Volume Properties
  Accessible surface: 567.354  Positive charged surface: 298.103  Negative charged surface: 269.252  Volume: 280.625
  Hydrophobic surface: 390.027  Hydrophilic surface: 177.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.