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PUBCHEM-ZINC03676098

 MMsINC code: MMs03038547
Type: Neutral
Formula: C20H19ClN2O3S
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(S(=O)(=O)N3CCCCC3)cc2)c1C=O
InChI:   InChI=1/C20H19ClN2O3S/c21-15-6-4-14(5-7-15)20-18(13-24)17-12-16(8-9-19(17)22-20)27(25,26)23-10-2-1-3-11-23/h4-9,12-13,22H,1-3,10-11H2

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Potential Energy
Epot(MMFF94)=56.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.902 g/mol  logS: -5.47807  SlogP: 4.4754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460946  Sterimol/B1: 3.56431  Sterimol/B2: 4.05661  Sterimol/B3: 4.26654
  Sterimol/B4: 5.29906  Sterimol/L: 19.424 
 
 Surface and Volume Properties
  Accessible surface: 626.468  Positive charged surface: 343.454  Negative charged surface: 277.678  Volume: 354.375
  Hydrophobic surface: 505.374  Hydrophilic surface: 121.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.