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PUBCHEM-ZINC06363202

 MMsINC code: MMs03687436
Type: Neutral
Formula: C15H18N4O2S
SMILES:   S1C(CC(=O)NCc2ccccc2)C(=O)N=C1NN=C(C)C
InChI:   InChI=1/C15H18N4O2S/c1-10(2)18-19-15-17-14(21)12(22-15)8-13(20)16-9-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,16,20)(H,17,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -3.81702  SlogP: 1.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360959  Sterimol/B1: 2.85618  Sterimol/B2: 2.97312  Sterimol/B3: 4.32291
  Sterimol/B4: 6.78831  Sterimol/L: 19.5152 
 
 Surface and Volume Properties
  Accessible surface: 601.641  Positive charged surface: 353.48  Negative charged surface: 248.161  Volume: 299.5
  Hydrophobic surface: 417.429  Hydrophilic surface: 184.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.