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PUBCHEM-ZINC05140673

 MMsINC code: MMs03212392
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(=O)(=O)(C(N)CCC(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H20N2O4S/c1-18(2)13-7-3-6-12-11(13)5-4-8-14(12)23(21,22)15(17)9-10-16(19)20/h3-8,15H,9-10,17H2,1-2H3,(H,19,20)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -2.98248  SlogP: 1.8291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760084  Sterimol/B1: 2.47759  Sterimol/B2: 3.86144  Sterimol/B3: 5.00718
  Sterimol/B4: 6.09847  Sterimol/L: 16.3213 
 
 Surface and Volume Properties
  Accessible surface: 546.442  Positive charged surface: 355.594  Negative charged surface: 185.516  Volume: 306.125
  Hydrophobic surface: 355.763  Hydrophilic surface: 190.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03212393
PUBCHEM-ZINC05140673