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ENAMINE-ZINC04870887

 MMsINC code: MMs01560771
Type: Neutral
Formula: C17H18ClNO5S2
SMILES:   Clc1c2c(sc1C(OCC(=O)N(CC)C1CCS(=O)(=O)C1)=O)cccc2
InChI:   InChI=1/C17H18ClNO5S2/c1-2-19(11-7-8-26(22,23)10-11)14(20)9-24-17(21)16-15(18)12-5-3-4-6-13(12)25-16/h3-6,11H,2,7-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.918 g/mol  logS: -5.00982  SlogP: 2.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374143  Sterimol/B1: 2.52677  Sterimol/B2: 2.55257  Sterimol/B3: 4.59098
  Sterimol/B4: 8.41819  Sterimol/L: 18.067 
 
 Surface and Volume Properties
  Accessible surface: 619.62  Positive charged surface: 300.386  Negative charged surface: 314.828  Volume: 344.25
  Hydrophobic surface: 476.276  Hydrophilic surface: 143.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.