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ASINEX-ZINC00237091

 MMsINC code: MMs00096096
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cc(c2c1ncnc2NC(C(CC)C)C(O)=O)-c1ccccc1
InChI:   InChI=1/C18H19N3O2S/c1-3-11(2)15(18(22)23)21-16-14-13(12-7-5-4-6-8-12)9-24-17(14)20-10-19-16/h4-11,15H,3H2,1-2H3,(H,22,23)(H,19,20,21)/t11-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=74.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -6.32858  SlogP: 4.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188473  Sterimol/B1: 3.41444  Sterimol/B2: 4.65754  Sterimol/B3: 5.11548
  Sterimol/B4: 7.19035  Sterimol/L: 14.2962 
 
 Surface and Volume Properties
  Accessible surface: 549.76  Positive charged surface: 320.325  Negative charged surface: 225.145  Volume: 322.25
  Hydrophobic surface: 374.444  Hydrophilic surface: 175.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00096097
ASINEX-ZINC00237091