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CHEMDIV-ZINC04103849

 MMsINC code: MMs00926622
Type: Ionized
Formula: C14H15N2O2S-
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)[O-]
InChI:   InChI=1/C14H16N2O2S/c1-9-4-6-16(7-5-9)14-15-11-3-2-10(13(17)18)8-12(11)19-14/h2-3,8-9H,4-7H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.09836  SlogP: 1.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494779  Sterimol/B1: 2.47966  Sterimol/B2: 3.84581  Sterimol/B3: 4.08777
  Sterimol/B4: 4.56224  Sterimol/L: 16.154 
 
 Surface and Volume Properties
  Accessible surface: 487.416  Positive charged surface: 297.871  Negative charged surface: 189.545  Volume: 255.25
  Hydrophobic surface: 341.773  Hydrophilic surface: 145.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00926621
CHEMDIV-ZINC04103849