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IFLAB-ZINC03027806

 MMsINC code: MMs02004907
Type: Neutral
Formula: C15H20ClN3O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCO)cc1
InChI:   InChI=1/C15H20ClN3O6S/c16-11-2-4-12(5-3-11)26(23,24)19-7-1-9-25-13(19)10-18-15(22)14(21)17-6-8-20/h2-5,13,20H,1,6-10H2,(H,17,21)(H,18,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.859 g/mol  logS: -2.54931  SlogP: -0.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112419  Sterimol/B1: 2.39779  Sterimol/B2: 4.7906  Sterimol/B3: 5.29653
  Sterimol/B4: 8.1154  Sterimol/L: 16.8522 
 
 Surface and Volume Properties
  Accessible surface: 629.114  Positive charged surface: 391.281  Negative charged surface: 237.833  Volume: 335.375
  Hydrophobic surface: 458.444  Hydrophilic surface: 170.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.