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CHEMDIV-ZINC02691519

 MMsINC code: MMs00884495
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)N1CCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H25N3O3S2/c23-18(22-9-3-1-2-4-10-22)11-14-5-7-15(8-6-14)20-19-21-16-12-27(24,25)13-17(16)26-19/h5-8,16-17H,1-4,9-13H2,(H,20,21)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=83.1096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.19596  SlogP: 2.31197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535636  Sterimol/B1: 3.7555  Sterimol/B2: 4.06852  Sterimol/B3: 4.27077
  Sterimol/B4: 4.91939  Sterimol/L: 19.3308 
 
 Surface and Volume Properties
  Accessible surface: 652.263  Positive charged surface: 424.611  Negative charged surface: 227.652  Volume: 365.375
  Hydrophobic surface: 487.965  Hydrophilic surface: 164.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.