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ENAMINE-ZINC02637978

 MMsINC code: MMs01266930
Type: Ionized
Formula: C12H12ClNO6S2-2
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(CCSC)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C12H14ClNO6S2/c1-21-5-4-9(12(17)18)14-22(19,20)10-6-7(11(15)16)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)(H,17,18)/p-2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.814 g/mol  logS: -3.63694  SlogP: -1.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215358  Sterimol/B1: 2.43014  Sterimol/B2: 3.84169  Sterimol/B3: 5.25961
  Sterimol/B4: 8.90562  Sterimol/L: 12.5498 
 
 Surface and Volume Properties
  Accessible surface: 527.552  Positive charged surface: 191.929  Negative charged surface: 335.623  Volume: 285.625
  Hydrophobic surface: 257.688  Hydrophilic surface: 269.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01266929
ENAMINE-ZINC02637978