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CHEMDIV-ZINC06823088

 MMsINC code: MMs01044523
Type: Neutral
Formula: C19H13ClN2O3S
SMILES:   Clc1c2c(sc1C(=O)NC=1C(Oc3c(cccc3)C=1NC)=O)cccc2
InChI:   InChI=1/C19H13ClN2O3S/c1-21-15-10-6-2-4-8-12(10)25-19(24)16(15)22-18(23)17-14(20)11-7-3-5-9-13(11)26-17/h2-9,21H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -6.99715  SlogP: 3.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297402  Sterimol/B1: 2.47571  Sterimol/B2: 3.29962  Sterimol/B3: 3.44221
  Sterimol/B4: 6.68194  Sterimol/L: 18.2717 
 
 Surface and Volume Properties
  Accessible surface: 569.278  Positive charged surface: 284.758  Negative charged surface: 278.565  Volume: 325.375
  Hydrophobic surface: 478.72  Hydrophilic surface: 90.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.