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ASINEX-ZINC00862073

 MMsINC code: MMs00197710
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(CC(=O)Nc1c2c(ccc1)cccc2)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C19H18N4O3S/c1-2-26-18(25)14-10-21-19(23-17(14)20)27-11-16(24)22-15-9-5-7-12-6-3-4-8-13(12)15/h3-10H,2,11H2,1H3,(H,22,24)(H2,20,21,23)

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Potential Energy
Epot(MMFF94)=74.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -6.52627  SlogP: 3.1195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967146  Sterimol/B1: 2.35099  Sterimol/B2: 2.41371  Sterimol/B3: 3.12347
  Sterimol/B4: 8.22325  Sterimol/L: 20.1776 
 
 Surface and Volume Properties
  Accessible surface: 663.565  Positive charged surface: 411.107  Negative charged surface: 241.644  Volume: 345.5
  Hydrophobic surface: 444.756  Hydrophilic surface: 218.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.