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ASINEX-ZINC00885254

 MMsINC code: MMs00207745
Type: Neutral
Formula: C25H27N3O5S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N(Cc1cc2cc(OC)ccc2nc1O)CC1OCCC1
InChI:   InChI=1/C25H27N3O5S/c1-31-18-9-10-21-16(13-18)12-17(23(29)26-21)14-28(15-19-6-5-11-33-19)25(34)27-22-8-4-3-7-20(22)24(30)32-2/h3-4,7-10,12-13,19H,5-6,11,14-15H2,1-2H3,(H,26,29)(H,27,34)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.573 g/mol  logS: -6.20866  SlogP: 4.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29132  Sterimol/B1: 3.50853  Sterimol/B2: 5.88851  Sterimol/B3: 7.2346
  Sterimol/B4: 7.64445  Sterimol/L: 15.4442 
 
 Surface and Volume Properties
  Accessible surface: 757.75  Positive charged surface: 531.93  Negative charged surface: 220.384  Volume: 447
  Hydrophobic surface: 604.564  Hydrophilic surface: 153.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.