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PUBCHEM-ZINC00987653

 MMsINC code: MMs02750253
Type: Ionized
Formula: C18H21N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(Oc1ccccc1)CC
InChI:   InChI=1/C18H22N2O4S/c1-2-17(24-15-6-4-3-5-7-15)18(21)20-13-12-14-8-10-16(11-9-14)25(19,22)23/h3-11,17H,2,12-13H2,1H3,(H3,19,20,21,22,23)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -4.21718  SlogP: 2.17447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441527  Sterimol/B1: 2.57853  Sterimol/B2: 2.88475  Sterimol/B3: 4.06058
  Sterimol/B4: 8.60523  Sterimol/L: 18.8185 
 
 Surface and Volume Properties
  Accessible surface: 637.791  Positive charged surface: 344.404  Negative charged surface: 293.387  Volume: 340.25
  Hydrophobic surface: 473.968  Hydrophilic surface: 163.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02750252
PUBCHEM-ZINC00987653