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PUBCHEM-ZINC00223983

 MMsINC code: MMs02642115
Type: Neutral
Formula: C15H14N4O2S
SMILES:   s1c2N=CN(CC(=O)Nc3nc(ccc3)C)C(=O)c2cc1C
InChI:   InChI=1/C15H14N4O2S/c1-9-4-3-5-12(17-9)18-13(20)7-19-8-16-14-11(15(19)21)6-10(2)22-14/h3-6,8H,7H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -3.62308  SlogP: 2.51424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625148  Sterimol/B1: 2.21585  Sterimol/B2: 3.29218  Sterimol/B3: 4.14774
  Sterimol/B4: 7.43733  Sterimol/L: 16.9398 
 
 Surface and Volume Properties
  Accessible surface: 553.573  Positive charged surface: 322.394  Negative charged surface: 231.179  Volume: 281.5
  Hydrophobic surface: 428.02  Hydrophilic surface: 125.553
 
 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.