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CHEMDIV-ZINC04939236

 MMsINC code: MMs00971812
Type: Neutral
Formula: C18H16N4O3S
SMILES:   s1c-2c(cc1C(=O)Nc1[nH+]c([O-])cn1C)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C18H16N4O3S/c1-3-22-12-7-5-4-6-10(12)15-11(17(22)25)8-13(26-15)16(24)20-18-19-14(23)9-21(18)2/h4-9,23H,3H2,1-2H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=-3.42706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.417 g/mol  logS: -5.38777  SlogP: 3.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125835  Sterimol/B1: 2.06271  Sterimol/B2: 2.74976  Sterimol/B3: 3.46654
  Sterimol/B4: 7.78932  Sterimol/L: 17.4644 
 
 Surface and Volume Properties
  Accessible surface: 599.688  Positive charged surface: 356.995  Negative charged surface: 242.693  Volume: 325.25
  Hydrophobic surface: 397.972  Hydrophilic surface: 201.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00971813
CHEMDIV-ZINC04939236