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ASINEX-ZINC01345830

 MMsINC code: MMs00241698
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   s1c(nnc1NC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1)C
InChI:   InChI=1/C16H20N4O3S2/c1-12-18-19-16(24-12)17-15(21)14-8-5-9-20(10-14)25(22,23)11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=49.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -3.47827  SlogP: 2.29342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249905  Sterimol/B1: 2.91493  Sterimol/B2: 3.2416  Sterimol/B3: 3.35067
  Sterimol/B4: 7.41786  Sterimol/L: 20.0347 
 
 Surface and Volume Properties
  Accessible surface: 625.009  Positive charged surface: 358.082  Negative charged surface: 266.927  Volume: 333.625
  Hydrophobic surface: 490.537  Hydrophilic surface: 134.472
 
 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.