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IFLAB-ZINC02468188

 MMsINC code: MMs01991693
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(CC(=O)Nc1noc(c1)C)c1nccn1-c1cc(cc(c1)C)C
InChI:   InChI=1/C17H18N4O2S/c1-11-6-12(2)8-14(7-11)21-5-4-18-17(21)24-10-16(22)19-15-9-13(3)23-20-15/h4-9H,10H2,1-3H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -5.54538  SlogP: 3.51636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055026  Sterimol/B1: 2.41153  Sterimol/B2: 2.42725  Sterimol/B3: 6.00314
  Sterimol/B4: 9.38453  Sterimol/L: 17.678 
 
 Surface and Volume Properties
  Accessible surface: 619.55  Positive charged surface: 373.261  Negative charged surface: 246.289  Volume: 319.25
  Hydrophobic surface: 478.478  Hydrophilic surface: 141.072
 
 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.