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IFLAB-ZINC04554274

 MMsINC code: MMs02059068
Type: Neutral
Formula: C17H24ClN3O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCO)cc1
InChI:   InChI=1/C17H24ClN3O5S/c18-13-4-6-15(7-5-13)27(25,26)21-11-2-1-3-14(21)8-9-19-16(23)17(24)20-10-12-22/h4-7,14,22H,1-3,8-12H2,(H,19,23)(H,20,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.914 g/mol  logS: -3.13125  SlogP: 0.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673133  Sterimol/B1: 3.94576  Sterimol/B2: 4.66443  Sterimol/B3: 4.90382
  Sterimol/B4: 7.37973  Sterimol/L: 17.0451 
 
 Surface and Volume Properties
  Accessible surface: 653.375  Positive charged surface: 399.04  Negative charged surface: 254.334  Volume: 361.75
  Hydrophobic surface: 452.388  Hydrophilic surface: 200.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.