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IBS-ZINC06701698

 MMsINC code: MMs01966302
Type: Neutral
Formula: C17H18ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nccc(c2)C)cc1
InChI:   InChI=1/C17H18ClN3O3S/c1-12-8-9-19-16(11-12)20-17(22)15-3-2-10-21(15)25(23,24)14-6-4-13(18)5-7-14/h4-9,11,15H,2-3,10H2,1H3,(H,19,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=74.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.868 g/mol  logS: -4.10858  SlogP: 2.83522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126606  Sterimol/B1: 2.73879  Sterimol/B2: 5.2548  Sterimol/B3: 5.91568
  Sterimol/B4: 5.991  Sterimol/L: 15.5289 
 
 Surface and Volume Properties
  Accessible surface: 597.142  Positive charged surface: 336.657  Negative charged surface: 260.484  Volume: 330.25
  Hydrophobic surface: 506.306  Hydrophilic surface: 90.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.