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CHEMDIV-ZINC00956874

 MMsINC code: MMs00860373
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1cc(nc1NS(=O)(=O)c1c2c3c(ccc2)C(=O)N(c3cc1)CC)C
InChI:   InChI=1/C17H15N3O3S2/c1-3-20-13-7-8-14(11-5-4-6-12(15(11)13)16(20)21)25(22,23)19-17-18-10(2)9-24-17/h4-9H,3H2,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -5.25507  SlogP: 3.38562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214426  Sterimol/B1: 2.28407  Sterimol/B2: 3.72222  Sterimol/B3: 5.45047
  Sterimol/B4: 8.13649  Sterimol/L: 14.2427 
 
 Surface and Volume Properties
  Accessible surface: 559.683  Positive charged surface: 300.12  Negative charged surface: 251.914  Volume: 318.5
  Hydrophobic surface: 399.324  Hydrophilic surface: 160.359
 
 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.