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ASINEX-ZINC00714795

 MMsINC code: MMs00152412
Type: Neutral
Formula: C19H15N3O4S2
SMILES:   s1c2cc(ccc2nc1NC(=O)CSc1oc2c(n1)cccc2)C(OCC)=O
InChI:   InChI=1/C19H15N3O4S2/c1-2-25-17(24)11-7-8-13-15(9-11)28-18(20-13)22-16(23)10-27-19-21-12-5-3-4-6-14(12)26-19/h3-9H,2,10H2,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=66.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -7.63025  SlogP: 4.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002399  Sterimol/B1: 2.37501  Sterimol/B2: 2.37629  Sterimol/B3: 2.80506
  Sterimol/B4: 5.92223  Sterimol/L: 24.9371 
 
 Surface and Volume Properties
  Accessible surface: 694.548  Positive charged surface: 390.004  Negative charged surface: 304.544  Volume: 358.25
  Hydrophobic surface: 474.421  Hydrophilic surface: 220.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.