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IFLAB-ZINC03107317

 MMsINC code: MMs02005143
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H15N3O3S2/c1-12-6-8-13(9-7-12)25(22,23)20-15-5-3-2-4-14(15)16(21)19-17-18-10-11-24-17/h2-11,20H,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -4.962  SlogP: 3.50462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208356  Sterimol/B1: 2.36831  Sterimol/B2: 2.39917  Sterimol/B3: 7.16924
  Sterimol/B4: 8.48701  Sterimol/L: 14.9708 
 
 Surface and Volume Properties
  Accessible surface: 580.715  Positive charged surface: 308.496  Negative charged surface: 272.219  Volume: 320.625
  Hydrophobic surface: 451.387  Hydrophilic surface: 129.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.