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ENAMINE-ZINC03387229

 MMsINC code: MMs01411410
Type: Neutral
Formula: C17H21N3O2S2
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1ccccc1C)CCSC)C
InChI:   InChI=1/C17H21N3O2S2/c1-11-6-4-5-7-13(11)15(21)19-14(8-9-23-3)16(22)20-17-18-12(2)10-24-17/h4-7,10,14H,8-9H2,1-3H3,(H,19,21)(H,18,20,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -4.97977  SlogP: 3.25014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582913  Sterimol/B1: 2.14317  Sterimol/B2: 5.16779  Sterimol/B3: 5.34466
  Sterimol/B4: 7.18468  Sterimol/L: 17.5598 
 
 Surface and Volume Properties
  Accessible surface: 630.386  Positive charged surface: 355.106  Negative charged surface: 275.28  Volume: 341
  Hydrophobic surface: 513.995  Hydrophilic surface: 116.391
 
 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.