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CHEMDIV-ZINC06749151

 MMsINC code: MMs01011701
Type: Ionized
Formula: C18H15N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CC\N=C\1/C(C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C18H15N2O4S/c19-25(23,24)14-8-6-12(7-9-14)10-11-20-16-15(17(21)18(16)22)13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H-,19,23,24)/q-1/b20-16+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=90.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -4.6125  SlogP: 1.57727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084385  Sterimol/B1: 2.53334  Sterimol/B2: 3.36052  Sterimol/B3: 3.92873
  Sterimol/B4: 8.41471  Sterimol/L: 16.525 
 
 Surface and Volume Properties
  Accessible surface: 597.357  Positive charged surface: 252.413  Negative charged surface: 330.358  Volume: 319.25
  Hydrophobic surface: 370.83  Hydrophilic surface: 226.527
 
 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:


MMs01011698
CHEMDIV-ZINC06749151