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CHEMDIV-ZINC00425795

 MMsINC code: MMs00851275
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3)C)c2NC(=O)C)C1
InChI:   InChI=1/C14H15N3O3S/c1-9-3-5-11(6-4-9)17-14(15-10(2)18)12-7-21(19,20)8-13(12)16-17/h3-6H,7-8H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -2.89347  SlogP: 2.10032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560888  Sterimol/B1: 2.91654  Sterimol/B2: 3.68349  Sterimol/B3: 4.6054
  Sterimol/B4: 6.16408  Sterimol/L: 15.1522 
 
 Surface and Volume Properties
  Accessible surface: 518.755  Positive charged surface: 285.396  Negative charged surface: 233.359  Volume: 266.75
  Hydrophobic surface: 398.717  Hydrophilic surface: 120.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.