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ASINEX-ZINC00891342

 MMsINC code: MMs00209527
Type: Neutral
Formula: C25H26FN3O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCCOc1c2)Cc1ccc(F)cc1)NCC1OCCC1
InChI:   InChI=1/C25H26FN3O4S/c26-19-5-3-16(4-6-19)14-29(25(34)27-13-20-2-1-7-31-20)15-18-10-17-11-22-23(33-9-8-32-22)12-21(17)28-24(18)30/h3-6,10-12,20H,1-2,7-9,13-15H2,(H,27,34)(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.564 g/mol  logS: -6.26517  SlogP: 4.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900555  Sterimol/B1: 2.48805  Sterimol/B2: 5.31556  Sterimol/B3: 6.1947
  Sterimol/B4: 9.14655  Sterimol/L: 17.4795 
 
 Surface and Volume Properties
  Accessible surface: 756.995  Positive charged surface: 487.208  Negative charged surface: 264.967  Volume: 439.5
  Hydrophobic surface: 595.371  Hydrophilic surface: 161.624
 
 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.