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COMGENEX-ZINC06688812

 MMsINC code: MMs01183834
Type: Neutral
Formula: C15H15N5OS
SMILES:   s1nnc(c1)C(=O)N(C(C)c1ccccc1)Cc1[nH]cnc1
InChI:   InChI=1/C15H15N5OS/c1-11(12-5-3-2-4-6-12)20(8-13-7-16-10-17-13)15(21)14-9-22-19-18-14/h2-7,9-11H,8H2,1H3,(H,16,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.385 g/mol  logS: -2.89236  SlogP: 3.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189452  Sterimol/B1: 2.12919  Sterimol/B2: 3.14915  Sterimol/B3: 4.90991
  Sterimol/B4: 7.70553  Sterimol/L: 13.6064 
 
 Surface and Volume Properties
  Accessible surface: 497.157  Positive charged surface: 339.301  Negative charged surface: 157.856  Volume: 282.875
  Hydrophobic surface: 398.691  Hydrophilic surface: 98.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.