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CHEMBRIDGE-ZINC00187642

 MMsINC code: MMs00594116
Type: Neutral
Formula: C11H13N3O2S2
SMILES:   S1CCN=C1NC(=O)C(NC(=O)c1sccc1)C
InChI:   InChI=1/C11H13N3O2S2/c1-7(9(15)14-11-12-4-6-18-11)13-10(16)8-3-2-5-17-8/h2-3,5,7H,4,6H2,1H3,(H,13,16)(H,12,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.376 g/mol  logS: -3.51622  SlogP: 1.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317051  Sterimol/B1: 2.1273  Sterimol/B2: 2.4674  Sterimol/B3: 3.71124
  Sterimol/B4: 6.53476  Sterimol/L: 16.3074 
 
 Surface and Volume Properties
  Accessible surface: 502.758  Positive charged surface: 283.777  Negative charged surface: 218.981  Volume: 245.375
  Hydrophobic surface: 341.615  Hydrophilic surface: 161.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.