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ASINEX-ZINC00132532

 MMsINC code: MMs00080458
Type: Ionized
Formula: C17H16N3O2S-
SMILES:   s1cc(c2c1ncnc2NCCC(=O)[O-])-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H17N3O2S/c1-10-3-4-12(7-11(10)2)13-8-23-17-15(13)16(19-9-20-17)18-6-5-14(21)22/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)(H,18,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -6.17282  SlogP: 2.52704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165718  Sterimol/B1: 3.40572  Sterimol/B2: 5.06086  Sterimol/B3: 6.48013
  Sterimol/B4: 6.98267  Sterimol/L: 13.8203 
 
 Surface and Volume Properties
  Accessible surface: 553.706  Positive charged surface: 313.482  Negative charged surface: 236.361  Volume: 302.5
  Hydrophobic surface: 380.411  Hydrophilic surface: 173.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00080457
ASINEX-ZINC00132532