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ASINEX-ZINC00895340

 MMsINC code: MMs00211105
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O5S/c1-26-17-9-13-8-14(19(25)22-16(13)10-18(17)27-2)12-23(5-6-24)20(29)21-11-15-4-3-7-28-15/h8-10,15,24H,3-7,11-12H2,1-2H3,(H,21,29)(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.1794  SlogP: 1.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859519  Sterimol/B1: 2.39668  Sterimol/B2: 2.91859  Sterimol/B3: 6.00061
  Sterimol/B4: 9.33468  Sterimol/L: 18.7341 
 
 Surface and Volume Properties
  Accessible surface: 696.886  Positive charged surface: 553.299  Negative charged surface: 143.587  Volume: 391.25
  Hydrophobic surface: 530.259  Hydrophilic surface: 166.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.