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PUBCHEM-ZINC00558494

 MMsINC code: MMs02702635
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(Cc1ccccc1)c1nnc(n1NC(=O)c1occc1)C
InChI:   InChI=1/C15H14N4O2S/c1-11-16-17-15(22-10-12-6-3-2-4-7-12)19(11)18-14(20)13-8-5-9-21-13/h2-9H,10H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.06468  SlogP: 3.12212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831937  Sterimol/B1: 2.30493  Sterimol/B2: 3.61773  Sterimol/B3: 3.64354
  Sterimol/B4: 9.2859  Sterimol/L: 14.6078 
 
 Surface and Volume Properties
  Accessible surface: 573.274  Positive charged surface: 291.396  Negative charged surface: 281.878  Volume: 288.625
  Hydrophobic surface: 446.801  Hydrophilic surface: 126.473
 
 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.