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IBS-ZINC01530218

 MMsINC code: MMs01771313
Type: Ionized
Formula: C16H17N2O4S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -3.74006  SlogP: -0.47393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781336  Sterimol/B1: 2.63925  Sterimol/B2: 2.87443  Sterimol/B3: 5.10987
  Sterimol/B4: 6.0103  Sterimol/L: 16.5047 
 
 Surface and Volume Properties
  Accessible surface: 560.764  Positive charged surface: 266.692  Negative charged surface: 263.835  Volume: 301.5
  Hydrophobic surface: 343.332  Hydrophilic surface: 217.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01771312
IBS-ZINC01530218