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PUBCHEM-ZINC00740803

 MMsINC code: MMs02735255
Type: Neutral
Formula: C29H29N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(N2CCN(CC2)C(=O)Cc2ccc(OC)cc2)cc1)c1cc2c(cc1
)cccc2
InChI:   InChI=1/C29H29N3O4S/c1-36-27-13-6-22(7-14-27)20-29(33)32-18-16-31(17-19-32)26-11-9-25(10-12-26)30-37(34,35)28-15-8-23-4-2-3-5-24(23)21-28/h2-15,21,30H,16-20H2,1H3

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Potential Energy
Epot(MMFF94)=182.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.634 g/mol  logS: -6.94718  SlogP: 4.54047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548231  Sterimol/B1: 3.67408  Sterimol/B2: 4.72131  Sterimol/B3: 5.43444
  Sterimol/B4: 7.22774  Sterimol/L: 21.7701 
 
 Surface and Volume Properties
  Accessible surface: 814.481  Positive charged surface: 514.756  Negative charged surface: 289.771  Volume: 482
  Hydrophobic surface: 685.098  Hydrophilic surface: 129.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.