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IBS-ZINC02852360

 MMsINC code: MMs01870214
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(N1C(CCC1=O)c1onc(n1)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O4S/c1-13-7-9-15(10-8-13)27(24,25)22-16(11-12-17(22)23)19-20-18(21-26-19)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.97727  SlogP: 3.19292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641743  Sterimol/B1: 2.61671  Sterimol/B2: 3.58718  Sterimol/B3: 4.89155
  Sterimol/B4: 7.57656  Sterimol/L: 18.2568 
 
 Surface and Volume Properties
  Accessible surface: 619.557  Positive charged surface: 315.935  Negative charged surface: 303.622  Volume: 337.5
  Hydrophobic surface: 501.745  Hydrophilic surface: 117.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.