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ENAMINE-ZINC05825411

 MMsINC code: MMs01641286
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   S\1\C(=C\c2ccsc2)\C(=O)N(CC(=O)NC(CC)C)/C/1=C\C(OCC)=O
InChI:   InChI=1/C18H22N2O4S2/c1-4-12(3)19-15(21)10-20-16(9-17(22)24-5-2)26-14(18(20)23)8-13-6-7-25-11-13/h6-9,11-12H,4-5,10H2,1-3H3,(H,19,21)/b14-8-,16-9-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.58662  SlogP: 2.9836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513072  Sterimol/B1: 3.12025  Sterimol/B2: 3.7733  Sterimol/B3: 6.78794
  Sterimol/B4: 7.77629  Sterimol/L: 17.2102 
 
 Surface and Volume Properties
  Accessible surface: 675.624  Positive charged surface: 387.131  Negative charged surface: 288.493  Volume: 361.75
  Hydrophobic surface: 489.301  Hydrophilic surface: 186.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.