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ASINEX-ZINC00237099

 MMsINC code: MMs00096101
Type: Ionized
Formula: C18H18N3O2S-
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)/p-1/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -6.90248  SlogP: 2.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216703  Sterimol/B1: 4.14338  Sterimol/B2: 4.73849  Sterimol/B3: 4.8711
  Sterimol/B4: 6.22397  Sterimol/L: 12.3974 
 
 Surface and Volume Properties
  Accessible surface: 559.267  Positive charged surface: 324.654  Negative charged surface: 231.071  Volume: 321.375
  Hydrophobic surface: 397.607  Hydrophilic surface: 161.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00096100
ASINEX-ZINC00237099