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PUBCHEM-ZINC04229675

 MMsINC code: MMs03104226
Type: Neutral
Formula: C18H13ClN2O3S
SMILES:   Clc1c2c(sc1C(Oc1ccc(cc1)\C=N\NC(=O)C)=O)cccc2
InChI:   InChI=1/C18H13ClN2O3S/c1-11(22)21-20-10-12-6-8-13(9-7-12)24-18(23)17-16(19)14-4-2-3-5-15(14)25-17/h2-10H,1H3,(H,21,22)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.832 g/mol  logS: -6.27931  SlogP: 4.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254209  Sterimol/B1: 3.04306  Sterimol/B2: 3.36256  Sterimol/B3: 4.05577
  Sterimol/B4: 4.30976  Sterimol/L: 21.556 
 
 Surface and Volume Properties
  Accessible surface: 627.318  Positive charged surface: 303.882  Negative charged surface: 317.453  Volume: 325
  Hydrophobic surface: 510.689  Hydrophilic surface: 116.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.