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PUBCHEM-ZINC02983288

 MMsINC code: MMs02974256
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -2.9619  SlogP: 1.05627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181148  Sterimol/B1: 2.40357  Sterimol/B2: 2.51049  Sterimol/B3: 6.88648
  Sterimol/B4: 8.07487  Sterimol/L: 15.4653 
 
 Surface and Volume Properties
  Accessible surface: 604.552  Positive charged surface: 360.192  Negative charged surface: 244.36  Volume: 321.375
  Hydrophobic surface: 422.4  Hydrophilic surface: 182.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02974257
PUBCHEM-ZINC02983288