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CHEMBLOCK-ZINC00129421

 MMsINC code: MMs00500915
Type: Ionized
Formula: C17H16NO3S-
SMILES:   S(CC(=O)NCCc1ccccc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C17H17NO3S/c19-16(18-11-10-13-6-2-1-3-7-13)12-22-15-9-5-4-8-14(15)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=38.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.63807  SlogP: 1.50107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239763  Sterimol/B1: 2.99819  Sterimol/B2: 3.33036  Sterimol/B3: 4.10288
  Sterimol/B4: 5.38465  Sterimol/L: 17.6769 
 
 Surface and Volume Properties
  Accessible surface: 559.245  Positive charged surface: 290.921  Negative charged surface: 268.324  Volume: 297.625
  Hydrophobic surface: 434.68  Hydrophilic surface: 124.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00500914
CHEMBLOCK-ZINC00129421