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IFLAB-ZINC04377254

 MMsINC code: MMs02050725
Type: Neutral
Formula: C17H11ClN2O4S
SMILES:   Clc1ccc(cc1)C(OC1=COC(=CC1=O)CSc1ncccn1)=O
InChI:   InChI=1/C17H11ClN2O4S/c18-12-4-2-11(3-5-12)16(22)24-15-9-23-13(8-14(15)21)10-25-17-19-6-1-7-20-17/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.804 g/mol  logS: -6.46046  SlogP: 3.4037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0172492  Sterimol/B1: 3.29388  Sterimol/B2: 3.50433  Sterimol/B3: 3.7571
  Sterimol/B4: 3.97255  Sterimol/L: 21.8866 
 
 Surface and Volume Properties
  Accessible surface: 609.559  Positive charged surface: 301.511  Negative charged surface: 308.048  Volume: 313.125
  Hydrophobic surface: 475.524  Hydrophilic surface: 134.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.