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NCID-ZINC01572973

 MMsINC code: MMs02232530
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(=O)(=O)(n1nnc2c1cc1c(c2)cccc1)N1CCCCC1
InChI:   InChI=1/C15H16N4O2S/c20-22(21,18-8-4-1-5-9-18)19-15-11-13-7-3-2-6-12(13)10-14(15)16-17-19/h2-3,6-7,10-11H,1,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -3.67866  SlogP: 2.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525465  Sterimol/B1: 3.30456  Sterimol/B2: 3.80513  Sterimol/B3: 4.35895
  Sterimol/B4: 4.70109  Sterimol/L: 16.5845 
 
 Surface and Volume Properties
  Accessible surface: 522.577  Positive charged surface: 286.051  Negative charged surface: 225.455  Volume: 278.125
  Hydrophobic surface: 422.232  Hydrophilic surface: 100.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.