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AURORAFEINCHEMIE-ZINC05322958

 MMsINC code: MMs00473771
Type: Neutral
Formula: C15H18N4O3S
SMILES:   S(CCC(NC(=O)Nc1cc2nccnc2cc1)C(OC)=O)C
InChI:   InChI=1/C15H18N4O3S/c1-22-14(20)12(5-8-23-2)19-15(21)18-10-3-4-11-13(9-10)17-7-6-16-11/h3-4,6-7,9,12H,5,8H2,1-2H3,(H2,18,19,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.32921  SlogP: 2.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397833  Sterimol/B1: 2.08327  Sterimol/B2: 2.97305  Sterimol/B3: 3.264
  Sterimol/B4: 10.6284  Sterimol/L: 16.5451 
 
 Surface and Volume Properties
  Accessible surface: 607.716  Positive charged surface: 421.889  Negative charged surface: 185.827  Volume: 306
  Hydrophobic surface: 441.858  Hydrophilic surface: 165.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.