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CHEMBRIDGE-ZINC00310396

 MMsINC code: MMs00606174
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)CC(C)C
InChI:   InChI=1/C14H18N2O3S/c1-8(2)6-12(17)16-14(20)15-11-7-10(13(18)19)5-4-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,18,19)(H2,15,16,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -4.4199  SlogP: 2.55232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449323  Sterimol/B1: 1.99899  Sterimol/B2: 3.24133  Sterimol/B3: 3.43942
  Sterimol/B4: 8.21612  Sterimol/L: 15.737 
 
 Surface and Volume Properties
  Accessible surface: 536.236  Positive charged surface: 330.816  Negative charged surface: 205.42  Volume: 275.875
  Hydrophobic surface: 304.831  Hydrophilic surface: 231.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00606175
CHEMBRIDGE-ZINC00310396