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ENAMINE-ZINC06510186

 MMsINC code: MMs01666643
Type: Neutral
Formula: C17H21N3O2S2
SMILES:   s1c2CCC(Cc2cc1-c1nnc(SC2CCOC2=O)n1C)CC
InChI:   InChI=1/C17H21N3O2S2/c1-3-10-4-5-12-11(8-10)9-14(23-12)15-18-19-17(20(15)2)24-13-6-7-22-16(13)21/h9-10,13H,3-8H2,1-2H3/t10-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -6.68677  SlogP: 3.82524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274036  Sterimol/B1: 2.11472  Sterimol/B2: 2.50952  Sterimol/B3: 4.2914
  Sterimol/B4: 6.55664  Sterimol/L: 19.1993 
 
 Surface and Volume Properties
  Accessible surface: 602.598  Positive charged surface: 414.364  Negative charged surface: 188.234  Volume: 332.125
  Hydrophobic surface: 462.23  Hydrophilic surface: 140.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.