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PUBCHEM-ZINC03006905

 MMsINC code: MMs02978749
Type: Neutral
Formula: C23H31N3O5S2
SMILES:   s1c2c(CCN(C2)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N(CCCC)C)cc
1
InChI:   InChI=1/C23H31N3O5S2/c1-5-7-13-26(4)33(29,30)17-10-8-16(9-11-17)21(27)24-22-20(23(28)31-6-2)18-12-14-25(3)15-19(18)32-22/h8-11H,5-7,12-15H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=89.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.649 g/mol  logS: -5.19482  SlogP: 3.85197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896172  Sterimol/B1: 2.17393  Sterimol/B2: 5.01269  Sterimol/B3: 7.01044
  Sterimol/B4: 7.71585  Sterimol/L: 20.0991 
 
 Surface and Volume Properties
  Accessible surface: 799.846  Positive charged surface: 549.218  Negative charged surface: 250.628  Volume: 454.25
  Hydrophobic surface: 625.095  Hydrophilic surface: 174.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02978750
PUBCHEM-ZINC03006905