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AURORAFEINCHEMIE-ZINC02107137

 MMsINC code: MMs00450200
Type: Neutral
Formula: C14H20N2O3S
SMILES:   S(CCC(NC(=O)NC(C)c1ccccc1)C(O)=O)C
InChI:   InChI=1/C14H20N2O3S/c1-10(11-6-4-3-5-7-11)15-14(19)16-12(13(17)18)8-9-20-2/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.391 g/mol  logS: -2.88893  SlogP: 2.3486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978523  Sterimol/B1: 2.13468  Sterimol/B2: 4.08345  Sterimol/B3: 5.89504
  Sterimol/B4: 6.92347  Sterimol/L: 15.7728 
 
 Surface and Volume Properties
  Accessible surface: 571.144  Positive charged surface: 334.322  Negative charged surface: 236.822  Volume: 284.75
  Hydrophobic surface: 382.044  Hydrophilic surface: 189.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00450201
AURORAFEINCHEMIE-ZINC02107137