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PUBCHEM-ZINC01357092

 MMsINC code: MMs02799107
Type: Neutral
Formula: C24H31N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(OCC)cc1)C1CCC(CC1)C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C24H31N5O3S/c1-4-32-22-11-7-20(8-12-22)16-29(21-9-5-18(2)6-10-21)33(30,31)23-13-14-24(19(3)15-23)28-17-25-26-27-28/h7-8,11-15,17-18,21H,4-6,9-10,16H2,1-3H3/t18-,21+

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Potential Energy
Epot(MMFF94)=233.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.61 g/mol  logS: -5.25921  SlogP: 4.40542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11472  Sterimol/B1: 2.39843  Sterimol/B2: 4.58476  Sterimol/B3: 4.59739
  Sterimol/B4: 9.79147  Sterimol/L: 19.4648 
 
 Surface and Volume Properties
  Accessible surface: 721.064  Positive charged surface: 432.809  Negative charged surface: 255.656  Volume: 437.25
  Hydrophobic surface: 584.724  Hydrophilic surface: 136.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.