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CHEMDIV-ZINC02722942

 MMsINC code: MMs00886791
Type: Neutral
Formula: C20H17N3O2S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C20H17N3O2S/c1-12-7-6-10-23-17(12)22-19-15(20(23)25)11-16(26-19)18(24)21-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.7972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.441 g/mol  logS: -5.38881  SlogP: 4.294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292346  Sterimol/B1: 2.06149  Sterimol/B2: 3.46136  Sterimol/B3: 3.76465
  Sterimol/B4: 7.39719  Sterimol/L: 18.451 
 
 Surface and Volume Properties
  Accessible surface: 615.765  Positive charged surface: 312.595  Negative charged surface: 303.171  Volume: 334.125
  Hydrophobic surface: 510.584  Hydrophilic surface: 105.181
 
 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.