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ENAMINE-ZINC02663672

 MMsINC code: MMs01283882
Type: Neutral
Formula: C17H21N3O2S2
SMILES:   s1cc(nc1SC(C(=O)Nc1ccc(N2CCOCC2)cc1)C)C
InChI:   InChI=1/C17H21N3O2S2/c1-12-11-23-17(18-12)24-13(2)16(21)19-14-3-5-15(6-4-14)20-7-9-22-10-8-20/h3-6,11,13H,7-10H2,1-2H3,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=162.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.506 g/mol  logS: -4.73357  SlogP: 3.40742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167607  Sterimol/B1: 2.61271  Sterimol/B2: 3.16593  Sterimol/B3: 3.21632
  Sterimol/B4: 5.15084  Sterimol/L: 20.7269 
 
 Surface and Volume Properties
  Accessible surface: 614.363  Positive charged surface: 389.372  Negative charged surface: 224.991  Volume: 334.625
  Hydrophobic surface: 478.325  Hydrophilic surface: 136.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.