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CHEMBLOCK-ZINC01072512

 MMsINC code: MMs00513714
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(ccc1O)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H17N3O4S/c1-13(23)21-15-7-9-16(10-8-15)27(25,26)22-20-12-18-17-5-3-2-4-14(17)6-11-19(18)24/h2-12,22,24H,1H3,(H,21,23)/b20-12+

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Potential Energy
Epot(MMFF94)=125.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.23802  SlogP: 2.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091095  Sterimol/B1: 2.4711  Sterimol/B2: 2.91617  Sterimol/B3: 5.37998
  Sterimol/B4: 8.25228  Sterimol/L: 18.3959 
 
 Surface and Volume Properties
  Accessible surface: 620.152  Positive charged surface: 338.22  Negative charged surface: 271.074  Volume: 339.25
  Hydrophobic surface: 441.112  Hydrophilic surface: 179.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.