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ASINEX-ZINC00891069

 MMsINC code: MMs00209437
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCCOc1c2)Cc1ccccc1)NCC1OCCC1
InChI:   InChI=1/C25H27N3O4S/c29-24-19(11-18-12-22-23(13-21(18)27-24)32-10-9-31-22)16-28(15-17-5-2-1-3-6-17)25(33)26-14-20-7-4-8-30-20/h1-3,5-6,11-13,20H,4,7-10,14-16H2,(H,26,33)(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.97019  SlogP: 4.3001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763803  Sterimol/B1: 2.4169  Sterimol/B2: 3.11753  Sterimol/B3: 6.25081
  Sterimol/B4: 10.56  Sterimol/L: 18.164 
 
 Surface and Volume Properties
  Accessible surface: 745.804  Positive charged surface: 501.743  Negative charged surface: 238.097  Volume: 435.25
  Hydrophobic surface: 585.619  Hydrophilic surface: 160.185
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.