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PUBCHEM-ZINC01461906

 MMsINC code: MMs02809118
Type: Neutral
Formula: C25H21N3S
SMILES:   s1c2cc(ccc2nc1-c1cc2C3C(CC=C3)C(Nc2cc1)c1cccnc1)C
InChI:   InChI=1/C25H21N3S/c1-15-7-9-22-23(12-15)29-25(28-22)16-8-10-21-20(13-16)18-5-2-6-19(18)24(27-21)17-4-3-11-26-14-17/h2-5,7-14,18-19,24,27H,6H2,1H3/t18-,19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.53 g/mol  logS: -6.20713  SlogP: 6.58872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816626  Sterimol/B1: 4.36441  Sterimol/B2: 4.93309  Sterimol/B3: 5.00765
  Sterimol/B4: 5.49349  Sterimol/L: 18.5558 
 
 Surface and Volume Properties
  Accessible surface: 647.213  Positive charged surface: 396.645  Negative charged surface: 250.568  Volume: 381
  Hydrophobic surface: 548.953  Hydrophilic surface: 98.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.