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AURORAFEINCHEMIE-ZINC00655846

 MMsINC code: MMs00447667
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-14(2)15-5-9-17(10-6-15)22-20(24)19-4-3-13-23(19)27(25,26)18-11-7-16(21)8-12-18/h5-12,14,19H,3-4,13H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -6.0859  SlogP: 4.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784328  Sterimol/B1: 3.19372  Sterimol/B2: 4.84555  Sterimol/B3: 5.61194
  Sterimol/B4: 6.81626  Sterimol/L: 17.2988 
 
 Surface and Volume Properties
  Accessible surface: 655.897  Positive charged surface: 370.178  Negative charged surface: 285.72  Volume: 369.5
  Hydrophobic surface: 546.706  Hydrophilic surface: 109.191
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.