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PUBCHEM-ZINC02606698

 MMsINC code: MMs02905999
Type: Neutral
Formula: C23H22N2O3S
SMILES:   s1cc(c2c1N=CN(C(CC)C(OCCC)=O)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H22N2O3S/c1-3-11-28-23(27)19(4-2)25-14-24-21-20(22(25)26)18(13-29-21)17-10-9-15-7-5-6-8-16(15)12-17/h5-10,12-14,19H,3-4,11H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=73.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -7.71714  SlogP: 5.4157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942592  Sterimol/B1: 3.19339  Sterimol/B2: 3.47653  Sterimol/B3: 6.2174
  Sterimol/B4: 8.40702  Sterimol/L: 19.2059 
 
 Surface and Volume Properties
  Accessible surface: 684.58  Positive charged surface: 393.958  Negative charged surface: 279.791  Volume: 386
  Hydrophobic surface: 574.965  Hydrophilic surface: 109.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.