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PUBCHEM-ZINC02722566

 MMsINC code: MMs02912264
Type: Tautomer
Formula: C25H26N4OS
SMILES:   S=C(Nc1ccccc1)N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C25H26N4OS/c1-18-22(23-16-21(30-2)8-9-24(23)27-18)12-15-29(17-19-10-13-26-14-11-19)25(31)28-20-6-4-3-5-7-20/h3-11,13-14,16,27H,12,15,17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.576 g/mol  logS: -5.76858  SlogP: 5.58799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978049  Sterimol/B1: 2.57601  Sterimol/B2: 2.77383  Sterimol/B3: 5.63907
  Sterimol/B4: 10.5712  Sterimol/L: 15.2558 
 
 Surface and Volume Properties
  Accessible surface: 711.894  Positive charged surface: 468.648  Negative charged surface: 239.229  Volume: 426.75
  Hydrophobic surface: 613.308  Hydrophilic surface: 98.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02912263
PUBCHEM-ZINC02722566