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ASINEX-ZINC04231137

 MMsINC code: MMs00320636
Type: Neutral
Formula: C19H18N2O5S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCO
InChI:   InChI=1/C19H18N2O5S/c22-5-2-4-21(19(24)17-3-1-6-27-17)10-13-7-12-8-15-16(26-11-25-15)9-14(12)20-18(13)23/h1,3,6-9,22H,2,4-5,10-11H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=119.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.428 g/mol  logS: -3.82026  SlogP: 2.3371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100374  Sterimol/B1: 2.51762  Sterimol/B2: 2.79595  Sterimol/B3: 5.92914
  Sterimol/B4: 8.14612  Sterimol/L: 16.2046 
 
 Surface and Volume Properties
  Accessible surface: 604.616  Positive charged surface: 385.852  Negative charged surface: 218.765  Volume: 337.25
  Hydrophobic surface: 412.3  Hydrophilic surface: 192.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.