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ASINEX-ZINC02289579

 MMsINC code: MMs00267738
Type: Ionized
Formula: C11H15N2O3S-
SMILES:   s1ccnc1NC(=O)CCC(CCC)C(=O)[O-]
InChI:   InChI=1/C11H16N2O3S/c1-2-3-8(10(15)16)4-5-9(14)13-11-12-6-7-17-11/h6-8H,2-5H2,1H3,(H,15,16)(H,12,13,14)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.21922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -2.51245  SlogP: 1.028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284791  Sterimol/B1: 2.73725  Sterimol/B2: 2.95139  Sterimol/B3: 3.92417
  Sterimol/B4: 5.31465  Sterimol/L: 16.9628 
 
 Surface and Volume Properties
  Accessible surface: 487.268  Positive charged surface: 291.204  Negative charged surface: 196.064  Volume: 235.625
  Hydrophobic surface: 316.797  Hydrophilic surface: 170.471
 
 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:


MMs00267737
ASINEX-ZINC02289579