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PUBCHEM-ZINC00740790

 MMsINC code: MMs02735244
Type: Neutral
Formula: C29H29N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(N2CCN(CC2)C(=O)Cc2cc(ccc2)C)cc1)c1cc2c(cc1)
cccc2
InChI:   InChI=1/C29H29N3O3S/c1-22-5-4-6-23(19-22)20-29(33)32-17-15-31(16-18-32)27-12-10-26(11-13-27)30-36(34,35)28-14-9-24-7-2-3-8-25(24)21-28/h2-14,19,21,30H,15-18,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.635 g/mol  logS: -7.37072  SlogP: 4.84029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578802  Sterimol/B1: 3.76583  Sterimol/B2: 4.52097  Sterimol/B3: 5.97963
  Sterimol/B4: 6.29861  Sterimol/L: 20.7951 
 
 Surface and Volume Properties
  Accessible surface: 807.191  Positive charged surface: 483.172  Negative charged surface: 313.109  Volume: 475.75
  Hydrophobic surface: 689.511  Hydrophilic surface: 117.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.