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IBS-ZINC02347102

 MMsINC code: MMs01839183
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1ccc(C)c1C1n2ncnc2NC(=C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C19H18N4O2S/c1-3-25-18(24)14-15(13-7-5-4-6-8-13)22-19-20-11-21-23(19)16(14)17-12(2)9-10-26-17/h4-11,16H,3H2,1-2H3,(H,20,21,22)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -5.24371  SlogP: 3.73282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20072  Sterimol/B1: 2.38579  Sterimol/B2: 2.566  Sterimol/B3: 6.29665
  Sterimol/B4: 10.874  Sterimol/L: 13.6414 
 
 Surface and Volume Properties
  Accessible surface: 574.519  Positive charged surface: 359.839  Negative charged surface: 214.681  Volume: 338.75
  Hydrophobic surface: 440.975  Hydrophilic surface: 133.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.