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IFLAB-ZINC04357540

 MMsINC code: MMs02046821
Type: Neutral
Formula: C17H24ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCC)cc1
InChI:   InChI=1/C17H24ClN3O5S/c1-2-3-9-19-16(22)17(23)20-12-15-21(10-4-11-26-15)27(24,25)14-7-5-13(18)6-8-14/h5-8,15H,2-4,9-12H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.914 g/mol  logS: -3.79605  SlogP: 1.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820161  Sterimol/B1: 3.49921  Sterimol/B2: 4.25088  Sterimol/B3: 6.14602
  Sterimol/B4: 7.11824  Sterimol/L: 18.6923 
 
 Surface and Volume Properties
  Accessible surface: 665.191  Positive charged surface: 417.843  Negative charged surface: 247.348  Volume: 363.25
  Hydrophobic surface: 525.696  Hydrophilic surface: 139.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.