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CHEMDIV-ZINC04921769

 MMsINC code: MMs00967885
Type: Neutral
Formula: C15H15N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)NCc1ncccc1)C
InChI:   InChI=1/C15H15N5O3S2/c1-20(10-14(21)17-9-11-5-2-3-8-16-11)25(22,23)13-7-4-6-12-15(13)19-24-18-12/h2-8H,9-10H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.449 g/mol  logS: -2.64344  SlogP: 1.2896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542073  Sterimol/B1: 2.02861  Sterimol/B2: 3.30866  Sterimol/B3: 4.1259
  Sterimol/B4: 7.62836  Sterimol/L: 17.4605 
 
 Surface and Volume Properties
  Accessible surface: 592.324  Positive charged surface: 382.801  Negative charged surface: 209.523  Volume: 319.25
  Hydrophobic surface: 384.828  Hydrophilic surface: 207.496
 
 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.