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ENAMINE-ZINC03249974

 MMsINC code: MMs01330080
Type: Neutral
Formula: C19H21NO3S2
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C19H21NO3S2/c21-18(20-14-6-2-1-3-7-14)13-23-19(22)16(17-9-5-11-25-17)12-15-8-4-10-24-15/h4-5,8-12,14H,1-3,6-7,13H2,(H,20,21)/b16-12+

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Potential Energy
Epot(MMFF94)=97.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -5.30697  SlogP: 4.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310432  Sterimol/B1: 3.10886  Sterimol/B2: 3.94152  Sterimol/B3: 4.22206
  Sterimol/B4: 5.90159  Sterimol/L: 19.5182 
 
 Surface and Volume Properties
  Accessible surface: 639.678  Positive charged surface: 394.072  Negative charged surface: 245.606  Volume: 346.375
  Hydrophobic surface: 560.867  Hydrophilic surface: 78.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.