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NCID-ZINC01582907

 MMsINC code: MMs02239863
Type: Ionized
Formula: C19H16NO4S-
SMILES:   S1CN(CC1C(=O)[O-])C(OCC1c2c(-c3c1cccc3)cccc2)=O
InChI:   InChI=1/C19H17NO4S/c21-18(22)17-9-20(11-25-17)19(23)24-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/p-1/t17-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=58.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.08916  SlogP: 2.0603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416064  Sterimol/B1: 3.30058  Sterimol/B2: 3.45893  Sterimol/B3: 3.79243
  Sterimol/B4: 7.95188  Sterimol/L: 17.5259 
 
 Surface and Volume Properties
  Accessible surface: 582.203  Positive charged surface: 295.583  Negative charged surface: 276.146  Volume: 323.125
  Hydrophobic surface: 410.019  Hydrophilic surface: 172.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02239862
NCID-ZINC01582907