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CHEMDIV-ZINC06749337

 MMsINC code: MMs01011992
Type: Ionized
Formula: C21H21N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CC\N=C\1/C(C(=O)C/1=O)c1ccc(cc1)
C(C)C
InChI:   InChI=1/C21H21N2O4S/c1-13(2)15-5-7-16(8-6-15)18-19(21(25)20(18)24)23-12-11-14-3-9-17(10-4-14)28(22,26)27/h3-10,13,18H,11-12H2,1-2H3,(H-,22,26,27)/q-1/b23-19+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -6.11686  SlogP: 2.70067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109633  Sterimol/B1: 2.57888  Sterimol/B2: 3.45672  Sterimol/B3: 4.1876
  Sterimol/B4: 10.4596  Sterimol/L: 15.1604 
 
 Surface and Volume Properties
  Accessible surface: 637.866  Positive charged surface: 304.332  Negative charged surface: 318.848  Volume: 369.875
  Hydrophobic surface: 376.885  Hydrophilic surface: 260.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01011990
CHEMDIV-ZINC06749337