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NCID-ZINC01635801

 MMsINC code: MMs02279469
Type: Ionized
Formula: C22H22NO3S-
SMILES:   S(Cc1c2c(cccc2)c(c2c1cccc2)C)CCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C22H23NO3S/c1-14-16-7-3-5-9-18(16)20(19-10-6-4-8-17(14)19)13-27-12-11-21(22(25)26)23-15(2)24/h3-10,21H,11-13H2,1-2H3,(H,23,24)(H,25,26)/p-1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=88.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -7.21799  SlogP: 3.44572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582753  Sterimol/B1: 3.71044  Sterimol/B2: 4.21101  Sterimol/B3: 6.00324
  Sterimol/B4: 6.31974  Sterimol/L: 16.5681 
 
 Surface and Volume Properties
  Accessible surface: 650.293  Positive charged surface: 342.531  Negative charged surface: 287.644  Volume: 367.75
  Hydrophobic surface: 497.284  Hydrophilic surface: 153.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02279468
NCID-ZINC01635801