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PUBCHEM-ZINC06778651

 MMsINC code: MMs03858778
Type: Neutral
Formula: C21H30ClNO3S
SMILES:   Clc1c2c(cccc2S(=O)(=O)NCCCOCC(CCCC)CC)ccc1
InChI:   InChI=1/C21H30ClNO3S/c1-3-5-9-17(4-2)16-26-15-8-14-23-27(24,25)20-13-7-11-18-10-6-12-19(22)21(18)20/h6-7,10-13,17,23H,3-5,8-9,14-16H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=115.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.994 g/mol  logS: -6.97107  SlogP: 5.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214597  Sterimol/B1: 2.99185  Sterimol/B2: 3.21715  Sterimol/B3: 3.8574
  Sterimol/B4: 6.04563  Sterimol/L: 23.0224 
 
 Surface and Volume Properties
  Accessible surface: 710.742  Positive charged surface: 453.82  Negative charged surface: 246.651  Volume: 393.75
  Hydrophobic surface: 601.879  Hydrophilic surface: 108.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.