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PUBCHEM-ZINC01324809

 MMsINC code: MMs02796938
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C25H27N3O3S/c29-25(28-23-12-8-21(9-13-23)20-6-2-1-3-7-20)22-10-14-24(15-11-22)32(30,31)27-18-19-5-4-16-26-17-19/h4-5,8-17,20,27H,1-3,6-7,18H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -6.65059  SlogP: 5.1265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348812  Sterimol/B1: 2.20848  Sterimol/B2: 2.81185  Sterimol/B3: 4.51615
  Sterimol/B4: 8.28535  Sterimol/L: 22.8138 
 
 Surface and Volume Properties
  Accessible surface: 757.017  Positive charged surface: 479.924  Negative charged surface: 277.093  Volume: 424.75
  Hydrophobic surface: 620.655  Hydrophilic surface: 136.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.