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ENAMINE-ZINC03437304

 MMsINC code: MMs01441509
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2772 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: 0.117128  Sterimol/B1: 2.30127  Sterimol/B2: 3.40105  Sterimol/B3: 4.87867
  Sterimol/B4: 5.75578  Sterimol/L: 13.8091 
 
 Surface and Volume Properties
  Accessible surface: 453.785  Positive charged surface: 265.298  Negative charged surface: 188.487  Volume: 242.25
  Hydrophobic surface: 306.912  Hydrophilic surface: 146.873
 
 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.