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PUBCHEM-ZINC02606717

 MMsINC code: MMs02906011
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cc(c2c1N=CN(C(C(OCCOC)=O)C)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H20N2O4S/c1-14(22(26)28-10-9-27-2)24-13-23-20-19(21(24)25)18(12-29-20)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-14H,9-10H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -7.12903  SlogP: 4.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542447  Sterimol/B1: 2.18896  Sterimol/B2: 5.39184  Sterimol/B3: 5.55334
  Sterimol/B4: 7.05575  Sterimol/L: 18.5533 
 
 Surface and Volume Properties
  Accessible surface: 686.45  Positive charged surface: 420.264  Negative charged surface: 254.657  Volume: 373.625
  Hydrophobic surface: 590.295  Hydrophilic surface: 96.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.