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PUBCHEM-ZINC01096606

 MMsINC code: MMs02769137
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccc(cc1)-c1nc2sc(C(=O)N3CCOCC3)c(N)c2c(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C25H22ClN3O3S/c1-31-18-8-4-15(5-9-18)19-14-20(16-2-6-17(26)7-3-16)28-24-21(19)22(27)23(33-24)25(30)29-10-12-32-13-11-29/h2-9,14H,10-13,27H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -8.20332  SlogP: 5.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615151  Sterimol/B1: 2.57268  Sterimol/B2: 2.80019  Sterimol/B3: 4.68137
  Sterimol/B4: 13.1757  Sterimol/L: 19.004 
 
 Surface and Volume Properties
  Accessible surface: 738.28  Positive charged surface: 444.603  Negative charged surface: 280.235  Volume: 424.125
  Hydrophobic surface: 639.021  Hydrophilic surface: 99.259
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.