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ASINEX-ZINC00237091

 MMsINC code: MMs00096097
Type: Ionized
Formula: C18H18N3O2S-
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)/p-1/t11-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -6.58903  SlogP: 2.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174735  Sterimol/B1: 2.8829  Sterimol/B2: 4.6703  Sterimol/B3: 5.771
  Sterimol/B4: 7.43211  Sterimol/L: 13.6725 
 
 Surface and Volume Properties
  Accessible surface: 560.753  Positive charged surface: 322.1  Negative charged surface: 235.215  Volume: 321
  Hydrophobic surface: 404.335  Hydrophilic surface: 156.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00096096
ASINEX-ZINC00237091