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TOSLAB-ZINC01414123

 MMsINC code: MMs03948296
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7457 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: 0.0847648  Sterimol/B1: 3.87613  Sterimol/B2: 4.29491  Sterimol/B3: 4.96994
  Sterimol/B4: 8.03298  Sterimol/L: 18.3492 
 
 Surface and Volume Properties
  Accessible surface: 681.799  Positive charged surface: 481.518  Negative charged surface: 200.282  Volume: 371.75
  Hydrophobic surface: 489.486  Hydrophilic surface: 192.313
 
 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.