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PUBCHEM-ZINC00848822

 MMsINC code: MMs02739477
Type: Ionized
Formula: C17H16N3O2S2-
SMILES:   s1cc(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C17H16N3O2S2/c1-11-3-8-15(12(2)9-11)16-10-23-17(20-16)19-13-4-6-14(7-5-13)24(18,21)22/h3-10H,1-2H3,(H2-,18,19,20,21,22)/q-1

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Potential Energy
Epot(MMFF94)=60.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -6.07059  SlogP: 4.14214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237557  Sterimol/B1: 2.79941  Sterimol/B2: 3.96521  Sterimol/B3: 4.16769
  Sterimol/B4: 4.40154  Sterimol/L: 19.508 
 
 Surface and Volume Properties
  Accessible surface: 601.327  Positive charged surface: 291.412  Negative charged surface: 309.914  Volume: 318.625
  Hydrophobic surface: 463.626  Hydrophilic surface: 137.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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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Parent related molecule:


MMs02739476
PUBCHEM-ZINC00848822