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ASINEX-ZINC04103033

 MMsINC code: MMs00303637
Type: Neutral
Formula: C19H18N2O5S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCOC
InChI:   InChI=1/C19H18N2O5S/c1-24-5-4-21(19(23)17-3-2-6-27-17)10-13-7-12-8-15-16(26-11-25-15)9-14(12)20-18(13)22/h2-3,6-9H,4-5,10-11H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=135.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.428 g/mol  logS: -3.96367  SlogP: 2.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068321  Sterimol/B1: 2.87636  Sterimol/B2: 3.15017  Sterimol/B3: 4.45211
  Sterimol/B4: 7.3603  Sterimol/L: 17.3209 
 
 Surface and Volume Properties
  Accessible surface: 596.666  Positive charged surface: 402.829  Negative charged surface: 193.837  Volume: 336.75
  Hydrophobic surface: 455.679  Hydrophilic surface: 140.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.