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PUBCHEM-ZINC01007450

 MMsINC code: MMs02755583
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(C)c1nnc(n1-c1ccc(OCC)cc1)-c1noc(c1)C
InChI:   InChI=1/C15H16N4O2S/c1-4-20-12-7-5-11(6-8-12)19-14(16-17-15(19)22-3)13-9-10(2)21-18-13/h5-9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -5.31618  SlogP: 3.35132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655083  Sterimol/B1: 3.10789  Sterimol/B2: 3.92392  Sterimol/B3: 6.1948
  Sterimol/B4: 8.32421  Sterimol/L: 13.9869 
 
 Surface and Volume Properties
  Accessible surface: 576.497  Positive charged surface: 327.951  Negative charged surface: 248.546  Volume: 291.75
  Hydrophobic surface: 453.77  Hydrophilic surface: 122.727
 
 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.