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PUBCHEM-ZINC05138789

 MMsINC code: MMs03210792
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S(=O)(=O)(Nc1ccccc1)CCCC(Nc1c2c(nc3c1cccc3)cccc2)C
InChI:   InChI=1/C24H25N3O2S/c1-18(10-9-17-30(28,29)27-19-11-3-2-4-12-19)25-24-20-13-5-7-15-22(20)26-23-16-8-6-14-21(23)24/h2-8,11-16,18,27H,9-10,17H2,1H3,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.97963  SlogP: 5.4105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941527  Sterimol/B1: 2.48971  Sterimol/B2: 4.40745  Sterimol/B3: 6.98985
  Sterimol/B4: 7.81993  Sterimol/L: 17.679 
 
 Surface and Volume Properties
  Accessible surface: 682.155  Positive charged surface: 384.706  Negative charged surface: 292.2  Volume: 401.125
  Hydrophobic surface: 549.746  Hydrophilic surface: 132.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.