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AURORAFEINCHEMIE-ZINC03173021

 MMsINC code: MMs00455674
Type: Neutral
Formula: C15H19N3O4S2
SMILES:   S1CCN=C1NC(=O)C1N(S(=O)(=O)c2ccc(OC)cc2)CCC1
InChI:   InChI=1/C15H19N3O4S2/c1-22-11-4-6-12(7-5-11)24(20,21)18-9-2-3-13(18)14(19)17-15-16-8-10-23-15/h4-7,13H,2-3,8-10H2,1H3,(H,16,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=67.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.466 g/mol  logS: -3.75253  SlogP: 1.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738555  Sterimol/B1: 3.10581  Sterimol/B2: 3.16112  Sterimol/B3: 5.16756
  Sterimol/B4: 6.85608  Sterimol/L: 18.1023 
 
 Surface and Volume Properties
  Accessible surface: 590.323  Positive charged surface: 402.233  Negative charged surface: 188.09  Volume: 317.75
  Hydrophobic surface: 443.172  Hydrophilic surface: 147.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.