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IBS-ZINC01870855

 MMsINC code: MMs01779311
Type: Ionized
Formula: C18H18NO5S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N(CCCCCC(=O)[O-])C1=S
InChI:   InChI=1/C18H19NO5S2/c1-24-17(23)13-8-6-12(7-9-13)11-14-16(22)19(18(25)26-14)10-4-2-3-5-15(20)21/h6-9,11H,2-5,10H2,1H3,(H,20,21)/p-1/b14-11+

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Potential Energy
Epot(MMFF94)=39.8523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -5.3632  SlogP: 1.9847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511546  Sterimol/B1: 2.74804  Sterimol/B2: 3.65442  Sterimol/B3: 4.00293
  Sterimol/B4: 9.41083  Sterimol/L: 19.5397 
 
 Surface and Volume Properties
  Accessible surface: 666.859  Positive charged surface: 372.641  Negative charged surface: 294.217  Volume: 352.375
  Hydrophobic surface: 394.67  Hydrophilic surface: 272.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01779310
IBS-ZINC01870855