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IBS-ZINC01078657

 MMsINC code: MMs01760744
Type: Neutral
Formula: C13H15N3O2S2
SMILES:   s1c2cc(S(=O)(=O)N(CC=C)CC=C)ccc2nc1N
InChI:   InChI=1/C13H15N3O2S2/c1-3-7-16(8-4-2)20(17,18)10-5-6-11-12(9-10)19-13(14)15-11/h3-6,9H,1-2,7-8H2,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.414 g/mol  logS: -3.29863  SlogP: 2.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765528  Sterimol/B1: 2.097  Sterimol/B2: 2.87916  Sterimol/B3: 4.75
  Sterimol/B4: 7.67784  Sterimol/L: 15.6504 
 
 Surface and Volume Properties
  Accessible surface: 508.7  Positive charged surface: 281.63  Negative charged surface: 227.069  Volume: 276
  Hydrophobic surface: 264.984  Hydrophilic surface: 243.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.