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ANALYTICONDISCOVERY-ZINC08297132

 MMsINC code: MMs00039723
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3OCC=C)C2=O)cc1
InChI:   InChI=1/C19H18N2O3S/c1-2-8-24-16-5-7-21-17(16)18(22)20-15-4-3-12(10-14(15)19(21)23)13-6-9-25-11-13/h2-4,6,9-11,16-17H,1,5,7-8H2,(H,20,22)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=126.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -4.84556  SlogP: 3.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497993  Sterimol/B1: 2.27606  Sterimol/B2: 2.55499  Sterimol/B3: 4.4191
  Sterimol/B4: 7.16493  Sterimol/L: 18.0988 
 
 Surface and Volume Properties
  Accessible surface: 593.287  Positive charged surface: 326.447  Negative charged surface: 266.84  Volume: 325.875
  Hydrophobic surface: 449.99  Hydrophilic surface: 143.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.