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ASINEX-ZINC00237099

 MMsINC code: MMs00096100
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cc(c2c1ncnc2NC(CC(C)C)C(O)=O)-c1ccccc1
InChI:   InChI=1/C18H19N3O2S/c1-11(2)8-14(18(22)23)21-16-15-13(12-6-4-3-5-7-12)9-24-17(15)20-10-19-16/h3-7,9-11,14H,8H2,1-2H3,(H,22,23)(H,19,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -6.64203  SlogP: 4.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338867  Sterimol/B1: 2.5476  Sterimol/B2: 5.64943  Sterimol/B3: 6.65749
  Sterimol/B4: 6.71265  Sterimol/L: 12.6117 
 
 Surface and Volume Properties
  Accessible surface: 547.988  Positive charged surface: 323.539  Negative charged surface: 219.995  Volume: 320.375
  Hydrophobic surface: 367.908  Hydrophilic surface: 180.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00096101
ASINEX-ZINC00237099