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ENAMINE-ZINC02637421

 MMsINC code: MMs01266596
Type: Neutral
Formula: C20H20N2O6S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)COC(=O)C1Oc2c(OC1)cccc2
InChI:   InChI=1/C20H20N2O6S/c21-18(24)17-11-5-1-4-8-15(11)29-19(17)22-16(23)10-27-20(25)14-9-26-12-6-2-3-7-13(12)28-14/h2-3,6-7,14H,1,4-5,8-10H2,(H2,21,24)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=94.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.454 g/mol  logS: -5.34502  SlogP: 2.04744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181681  Sterimol/B1: 3.17577  Sterimol/B2: 3.24831  Sterimol/B3: 3.73209
  Sterimol/B4: 6.28969  Sterimol/L: 21.6075 
 
 Surface and Volume Properties
  Accessible surface: 688.678  Positive charged surface: 445.187  Negative charged surface: 243.491  Volume: 362
  Hydrophobic surface: 496.369  Hydrophilic surface: 192.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.