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ASINEX-ZINC01358895

 MMsINC code: MMs00245320
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(S(=O)(=O)C)C1CCCC1
InChI:   InChI=1/C17H23N3O3S2/c1-25(22,23)20(11-6-2-3-7-11)10-14-18-16(21)15-12-8-4-5-9-13(12)24-17(15)19-14/h11H,2-10H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.08523  SlogP: 2.60444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12548  Sterimol/B1: 2.57122  Sterimol/B2: 3.90206  Sterimol/B3: 4.15152
  Sterimol/B4: 7.54845  Sterimol/L: 15.3 
 
 Surface and Volume Properties
  Accessible surface: 571.282  Positive charged surface: 372.532  Negative charged surface: 198.751  Volume: 335
  Hydrophobic surface: 442.754  Hydrophilic surface: 128.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.