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PUBCHEM-ZINC01414124

 MMsINC code: MMs02803094
Type: Neutral
Formula: C19H20N4O5S
SMILES:   S1\C(=N\c2nc[nH]c2C(OCC)=O)\N(Cc2ccccc2)C(=O)C1CC(OC)=O
InChI:   InChI=1/C19H20N4O5S/c1-3-28-18(26)15-16(21-11-20-15)22-19-23(10-12-7-5-4-6-8-12)17(25)13(29-19)9-14(24)27-2/h4-8,11,13H,3,9-10H2,1-2H3,(H,20,21)/b22-19+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.458 g/mol  logS: -4.99507  SlogP: 2.5476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986327  Sterimol/B1: 2.40289  Sterimol/B2: 2.77064  Sterimol/B3: 4.89354
  Sterimol/B4: 11.2087  Sterimol/L: 15.8909 
 
 Surface and Volume Properties
  Accessible surface: 656.74  Positive charged surface: 440.999  Negative charged surface: 215.741  Volume: 368.5
  Hydrophobic surface: 460.498  Hydrophilic surface: 196.242
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.