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MAYBRIDGE-ZINC01030656

 MMsINC code: MMs02149442
Type: Neutral
Formula: C20H18N2O3S
SMILES:   s1c(ccc1C#Cc1ccccc1)C1NC(=O)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C20H18N2O3S/c1-3-25-19(23)17-13(2)21-20(24)22-18(17)16-12-11-15(26-16)10-9-14-7-5-4-6-8-14/h4-8,11-12,18H,3H2,1-2H3,(H2,21,22,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=33.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -5.47406  SlogP: 3.43441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086589  Sterimol/B1: 2.44111  Sterimol/B2: 4.00209  Sterimol/B3: 4.10116
  Sterimol/B4: 9.9713  Sterimol/L: 17.4757 
 
 Surface and Volume Properties
  Accessible surface: 628.37  Positive charged surface: 356.986  Negative charged surface: 271.384  Volume: 343.625
  Hydrophobic surface: 491.261  Hydrophilic surface: 137.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.