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ENAMINE-ZINC03393794

MMsINC code: MMs01415414

Type: Neutral
Formula: C21H23NO3S2
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)NCCC=1CCCCC=1)=O
InChI:   InChI=1/C21H23NO3S2/c23-20(22-11-10-16-6-2-1-3-7-16)15-25-21(24)18(19-9-5-13-27-19)14-17-8-4-12-26-17/h4-6,8-9,12-14H,1-3,7,10-11,15H2,(H,22,23)/b18-14+

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Potential Energy
Epot(MMFF94)=104.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -5.80318  SlogP: 4.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277922  Sterimol/B1: 3.58432  Sterimol/B2: 3.80022  Sterimol/B3: 4.23086
  Sterimol/B4: 5.89312  Sterimol/L: 21.6692 
 
 Surface and Volume Properties
  Accessible surface: 698.704  Positive charged surface: 435.002  Negative charged surface: 263.702  Volume: 378.125
  Hydrophobic surface: 598.689  Hydrophilic surface: 100.015
 
 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.