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ANALYTICONDISCOVERY-ZINC04236351

 MMsINC code: MMs00032166
Type: Neutral
Formula: C17H15N3O3S
SMILES:   s1cccc1C(=O)N1C2C(NC(=O)N(C2=O)c2ccccc2)CC1
InChI:   InChI=1/C17H15N3O3S/c21-15(13-7-4-10-24-13)19-9-8-12-14(19)16(22)20(17(23)18-12)11-5-2-1-3-6-11/h1-7,10,12,14H,8-9H2,(H,18,23)/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=92.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.391 g/mol  logS: -3.85011  SlogP: 2.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121198  Sterimol/B1: 2.18397  Sterimol/B2: 3.52177  Sterimol/B3: 4.39754
  Sterimol/B4: 7.16002  Sterimol/L: 15.1892 
 
 Surface and Volume Properties
  Accessible surface: 546.234  Positive charged surface: 297.314  Negative charged surface: 248.92  Volume: 299.25
  Hydrophobic surface: 428.359  Hydrophilic surface: 117.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.