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CHEMDIV-ZINC04103849

 MMsINC code: MMs00926621
Type: Neutral
Formula: C14H16N2O2S
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)

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Potential Energy
Epot(MMFF94)=70.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.83791  SlogP: 3.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232525  Sterimol/B1: 2.82242  Sterimol/B2: 3.14977  Sterimol/B3: 3.94095
  Sterimol/B4: 3.98007  Sterimol/L: 16.9199 
 
 Surface and Volume Properties
  Accessible surface: 492.452  Positive charged surface: 320.287  Negative charged surface: 172.165  Volume: 254.125
  Hydrophobic surface: 343.367  Hydrophilic surface: 149.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00926622
CHEMDIV-ZINC04103849