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ENAMINE-ZINC03437307

 MMsINC code: MMs01441512
Type: Neutral
Formula: C11H13N3O2S2
SMILES:   S1CC(N2C1(CCC2=O)C)C(=O)Nc1sccn1
InChI:   InChI=1/C11H13N3O2S2/c1-11-3-2-8(15)14(11)7(6-18-11)9(16)13-10-12-4-5-17-10/h4-5,7H,2-3,6H2,1H3,(H,12,13,16)/t7-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=78.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.376 g/mol  logS: -2.88134  SlogP: 1.5356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723889  Sterimol/B1: 2.14435  Sterimol/B2: 3.14736  Sterimol/B3: 4.82042
  Sterimol/B4: 5.08787  Sterimol/L: 14.2403 
 
 Surface and Volume Properties
  Accessible surface: 459.989  Positive charged surface: 277.506  Negative charged surface: 182.483  Volume: 241.375
  Hydrophobic surface: 312.176  Hydrophilic surface: 147.813
 
 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.