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ENAMINE-ZINC05635803

 MMsINC code: MMs01629560
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2oc3c(cccc3)c2C)ccc1
InChI:   InChI=1/C21H22N2O4S/c1-15-18-10-3-4-11-19(18)27-20(15)21(24)22-16-8-7-9-17(14-16)28(25,26)23-12-5-2-6-13-23/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=60.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.7813  SlogP: 4.16812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731441  Sterimol/B1: 2.34836  Sterimol/B2: 3.80892  Sterimol/B3: 6.31123
  Sterimol/B4: 7.51248  Sterimol/L: 18.5404 
 
 Surface and Volume Properties
  Accessible surface: 653.779  Positive charged surface: 403.295  Negative charged surface: 245.4  Volume: 365.25
  Hydrophobic surface: 558.498  Hydrophilic surface: 95.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.