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ENAMINE-ZINC03313508

 MMsINC code: MMs01365406
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C22H22N2O6S/c25-20-18-9-2-3-10-19(18)21(26)24(20)13-14-30-22(27)16-7-6-8-17(15-16)31(28,29)23-11-4-1-5-12-23/h2-3,6-10,15H,1,4-5,11-14H2

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Potential Energy
Epot(MMFF94)=51.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -4.77851  SlogP: 2.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436357  Sterimol/B1: 3.04126  Sterimol/B2: 3.382  Sterimol/B3: 5.02306
  Sterimol/B4: 6.6702  Sterimol/L: 19.8986 
 
 Surface and Volume Properties
  Accessible surface: 695.442  Positive charged surface: 421.023  Negative charged surface: 274.419  Volume: 390.5
  Hydrophobic surface: 541.799  Hydrophilic surface: 153.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.