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CHEMBRIDGE-ZINC02877045

 MMsINC code: MMs00732250
Type: Neutral
Formula: C14H16N2OS
SMILES:   s1c(cnc1NC(=O)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H16N2OS/c1-3-11-4-6-12(7-5-11)8-13-9-15-14(18-13)16-10(2)17/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=38.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.01069  SlogP: 3.25464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736556  Sterimol/B1: 3.03805  Sterimol/B2: 3.49351  Sterimol/B3: 3.97427
  Sterimol/B4: 5.37868  Sterimol/L: 17.0502 
 
 Surface and Volume Properties
  Accessible surface: 516.863  Positive charged surface: 322.72  Negative charged surface: 194.143  Volume: 256.25
  Hydrophobic surface: 415.568  Hydrophilic surface: 101.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.