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PUBCHEM-ZINC06474445

 MMsINC code: MMs03754402
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)\C=C\c1ccccc1)CO
InChI:   InChI=1/C15H17N3O3S/c19-10-12(14(21)18-15-16-8-9-22-15)17-13(20)7-6-11-4-2-1-3-5-11/h1-7,12,19H,8-10H2,(H,17,20)(H,16,18,21)/b7-6+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -3.68562  SlogP: 0.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339383  Sterimol/B1: 2.96767  Sterimol/B2: 3.1028  Sterimol/B3: 3.93845
  Sterimol/B4: 5.86944  Sterimol/L: 18.8328 
 
 Surface and Volume Properties
  Accessible surface: 586.421  Positive charged surface: 363.138  Negative charged surface: 223.283  Volume: 294.625
  Hydrophobic surface: 397.912  Hydrophilic surface: 188.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.