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IFLAB-ZINC04070000

 MMsINC code: MMs02011869
Type: Neutral
Formula: C20H13ClN2O2S
SMILES:   Clc1c2nc(sc2ccc1)NC(=O)c1ccccc1Oc1ccccc1
InChI:   InChI=1/C20H13ClN2O2S/c21-15-10-6-12-17-18(15)22-20(26-17)23-19(24)14-9-4-5-11-16(14)25-13-7-2-1-3-8-13/h1-12H,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.855 g/mol  logS: -7.15872  SlogP: 5.9943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026737  Sterimol/B1: 2.42795  Sterimol/B2: 3.46313  Sterimol/B3: 3.67703
  Sterimol/B4: 8.43306  Sterimol/L: 18.1805 
 
 Surface and Volume Properties
  Accessible surface: 611.213  Positive charged surface: 295.737  Negative charged surface: 315.477  Volume: 335.625
  Hydrophobic surface: 544.912  Hydrophilic surface: 66.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.