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ENAMINE-ZINC03419823

 MMsINC code: MMs01431236
Type: Neutral
Formula: C18H28N3O3S+
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)NCC([NH+]1CCOCC1)(C)C
InChI:   InChI=1/C18H27N3O3S/c1-18(2,20-8-10-24-11-9-20)13-19-16(22)14-5-3-7-21(14)17(23)15-6-4-12-25-15/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,19,22)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.506 g/mol  logS: -2.77604  SlogP: 0.1626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216575  Sterimol/B1: 2.09155  Sterimol/B2: 5.39596  Sterimol/B3: 5.65983
  Sterimol/B4: 6.99659  Sterimol/L: 13.5174 
 
 Surface and Volume Properties
  Accessible surface: 574.442  Positive charged surface: 423.309  Negative charged surface: 151.134  Volume: 358
  Hydrophobic surface: 492.265  Hydrophilic surface: 82.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01431237
ENAMINE-ZINC03419823