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ASINEX-ZINC04160440

 MMsINC code: MMs00311889
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCO)NCC1OCCC1
InChI:   InChI=1/C20H25N3O5S/c24-5-2-4-23(20(29)21-10-15-3-1-6-26-15)11-14-7-13-8-17-18(28-12-27-17)9-16(13)22-19(14)25/h7-9,15,24H,1-6,10-12H2,(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)=75.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -4.23551  SlogP: 1.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603539  Sterimol/B1: 3.33101  Sterimol/B2: 4.64535  Sterimol/B3: 5.60687
  Sterimol/B4: 6.5245  Sterimol/L: 18.3666 
 
 Surface and Volume Properties
  Accessible surface: 678.707  Positive charged surface: 490.31  Negative charged surface: 188.397  Volume: 377.875
  Hydrophobic surface: 455.662  Hydrophilic surface: 223.045
 
 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.