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ENAMINE-ZINC05659372

 MMsINC code: MMs01631278
Type: Neutral
Formula: C16H25N3O3S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)N2CCCCC2CO)c(cc1)C
InChI:   InChI=1/C16H25N3O3S2/c1-12-7-8-14(24(21,22)18(2)3)10-15(12)17-16(23)19-9-5-4-6-13(19)11-20/h7-8,10,13,20H,4-6,9,11H2,1-3H3,(H,17,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=271.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.526 g/mol  logS: -3.40142  SlogP: 1.78892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740707  Sterimol/B1: 2.21805  Sterimol/B2: 2.3688  Sterimol/B3: 5.0218
  Sterimol/B4: 8.56351  Sterimol/L: 15.4345 
 
 Surface and Volume Properties
  Accessible surface: 574.339  Positive charged surface: 416.003  Negative charged surface: 158.337  Volume: 337.5
  Hydrophobic surface: 467.439  Hydrophilic surface: 106.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.