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CHEMDIV-ZINC04056969

 MMsINC code: MMs00924337
Type: Neutral
Formula: C15H15N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)Nc1nccc(c1)C)C
InChI:   InChI=1/C15H15N5O3S2/c1-10-6-7-16-13(8-10)17-14(21)9-20(2)25(22,23)12-5-3-4-11-15(12)19-24-18-11/h3-8H,9H2,1-2H3,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.449 g/mol  logS: -3.33166  SlogP: 1.65392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875245  Sterimol/B1: 3.75501  Sterimol/B2: 3.86817  Sterimol/B3: 4.88276
  Sterimol/B4: 5.86715  Sterimol/L: 14.5452 
 
 Surface and Volume Properties
  Accessible surface: 535.685  Positive charged surface: 347.001  Negative charged surface: 188.684  Volume: 312.625
  Hydrophobic surface: 380.187  Hydrophilic surface: 155.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.