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KEYORGANICS-ZINC01393564

 MMsINC code: MMs02101486
Type: Neutral
Formula: C22H20ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)n2ncc3c2CC2N(CCc4cc(OC)c(OC)cc24)C3=O)cc1
InChI:   InChI=1/C22H20ClN3O5S/c1-30-20-9-13-7-8-25-18(16(13)10-21(20)31-2)11-19-17(22(25)27)12-24-26(19)32(28,29)15-5-3-14(23)4-6-15/h3-6,9-10,12,18H,7-8,11H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=167.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.937 g/mol  logS: -4.92563  SlogP: 3.18184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891121  Sterimol/B1: 4.26254  Sterimol/B2: 5.12705  Sterimol/B3: 5.22518
  Sterimol/B4: 7.35007  Sterimol/L: 18.3278 
 
 Surface and Volume Properties
  Accessible surface: 680.447  Positive charged surface: 406.93  Negative charged surface: 273.517  Volume: 400.25
  Hydrophobic surface: 556.828  Hydrophilic surface: 123.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.