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ASINEX-ZINC02734079

 MMsINC code: MMs00276962
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(CCCC)CC)cc1
InChI:   InChI=1/C17H23N3O3S2/c1-3-5-6-13(4-2)16(21)19-14-7-9-15(10-8-14)25(22,23)20-17-18-11-12-24-17/h7-13H,3-6H2,1-2H3,(H,18,20)(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -5.19196  SlogP: 4.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545641  Sterimol/B1: 2.57274  Sterimol/B2: 2.95124  Sterimol/B3: 4.1204
  Sterimol/B4: 8.54263  Sterimol/L: 17.8498 
 
 Surface and Volume Properties
  Accessible surface: 642.374  Positive charged surface: 398.204  Negative charged surface: 244.17  Volume: 345.625
  Hydrophobic surface: 457.414  Hydrophilic surface: 184.96
 
 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.