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ENAMINE-ZINC02635446

 MMsINC code: MMs01265271
Type: Neutral
Formula: C16H21ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)NC(CCSC)C(OCC(=O)NC2CC2)=O)cc1
InChI:   InChI=1/C16H21ClN2O5S2/c1-25-9-8-14(16(21)24-10-15(20)18-12-4-5-12)19-26(22,23)13-6-2-11(17)3-7-13/h2-3,6-7,12,14,19H,4-5,8-10H2,1H3,(H,18,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.938 g/mol  logS: -4.28392  SlogP: 1.5618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100725  Sterimol/B1: 2.55175  Sterimol/B2: 4.96673  Sterimol/B3: 5.06011
  Sterimol/B4: 8.64197  Sterimol/L: 17.9098 
 
 Surface and Volume Properties
  Accessible surface: 677.689  Positive charged surface: 350.601  Negative charged surface: 327.087  Volume: 362.125
  Hydrophobic surface: 442.385  Hydrophilic surface: 235.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.