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NANOSIN-ZINC01510282

 MMsINC code: MMs02196555
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2nc1
InChI:   InChI=1/C18H17N3O3S2/c22-18(20-14-5-8-16-17(11-14)25-12-19-16)13-3-6-15(7-4-13)26(23,24)21-9-1-2-10-21/h3-8,11-12H,1-2,9-10H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -4.50592  SlogP: 3.3331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658496  Sterimol/B1: 2.40025  Sterimol/B2: 4.56756  Sterimol/B3: 4.67261
  Sterimol/B4: 6.16209  Sterimol/L: 18.836 
 
 Surface and Volume Properties
  Accessible surface: 620.746  Positive charged surface: 357.19  Negative charged surface: 263.556  Volume: 334.625
  Hydrophobic surface: 469.294  Hydrophilic surface: 151.452
 
 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.