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CHEMDIV-ZINC03029290

 MMsINC code: MMs00904928
Type: Neutral
Formula: C21H20ClN3O4S
SMILES:   Clc1c2cc(S(=O)(=O)N3CCOCC3)ccc2ncc1C(=O)NCc1ccccc1
InChI:   InChI=1/C21H20ClN3O4S/c22-20-17-12-16(30(27,28)25-8-10-29-11-9-25)6-7-19(17)23-14-18(20)21(26)24-13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=88.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.927 g/mol  logS: -4.82678  SlogP: 3.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417204  Sterimol/B1: 3.41336  Sterimol/B2: 4.57818  Sterimol/B3: 5.02621
  Sterimol/B4: 5.13113  Sterimol/L: 20.6544 
 
 Surface and Volume Properties
  Accessible surface: 686.897  Positive charged surface: 408.79  Negative charged surface: 272.131  Volume: 384.125
  Hydrophobic surface: 560.706  Hydrophilic surface: 126.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.