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ENAMINE-ZINC02643558

 MMsINC code: MMs01270429
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(Oc1cc2c(cc1)cccc2)(=O)(=O)CCN1C(=O)C2(NC1=O)CCC(CC2)C
InChI:   InChI=1/C21H24N2O5S/c1-15-8-10-21(11-9-15)19(24)23(20(25)22-21)12-13-29(26,27)28-18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14-15H,8-13H2,1H3,(H,22,25)/t15-,21+

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Potential Energy
Epot(MMFF94)=57.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -5.96654  SlogP: 3.0491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526272  Sterimol/B1: 3.48006  Sterimol/B2: 3.92482  Sterimol/B3: 3.95774
  Sterimol/B4: 8.1021  Sterimol/L: 17.4821 
 
 Surface and Volume Properties
  Accessible surface: 653.792  Positive charged surface: 369.285  Negative charged surface: 275.525  Volume: 372.25
  Hydrophobic surface: 479.621  Hydrophilic surface: 174.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.