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PUBCHEM-ZINC02606822

 MMsINC code: MMs02906062
Type: Neutral
Formula: C24H28N2O3S
SMILES:   s1cc(c2c1N=CN(C(CC)C(OCC(C)C)=O)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C24H28N2O3S/c1-4-20(24(28)29-12-15(2)3)26-14-25-22-21(23(26)27)19(13-30-22)18-10-9-16-7-5-6-8-17(16)11-18/h9-11,13-15,20H,4-8,12H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -7.91727  SlogP: 5.38724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811815  Sterimol/B1: 2.41633  Sterimol/B2: 5.06616  Sterimol/B3: 6.59962
  Sterimol/B4: 7.15057  Sterimol/L: 19.4577 
 
 Surface and Volume Properties
  Accessible surface: 726.062  Positive charged surface: 468.984  Negative charged surface: 257.078  Volume: 414.25
  Hydrophobic surface: 600.961  Hydrophilic surface: 125.101
 
 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.