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CHEMDIV-ZINC06784547

 MMsINC code: MMs01022928
Type: Neutral
Formula: C13H15N3O4S2
SMILES:   S(=O)(=O)(N)c1cc(S(=O)(=O)Nc2ccc(cc2)C)ccc1N
InChI:   InChI=1/C13H15N3O4S2/c1-9-2-4-10(5-3-9)16-22(19,20)11-6-7-12(14)13(8-11)21(15,17)18/h2-8,16H,14H2,1H3,(H2,15,17,18)

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Potential Energy
Epot(MMFF94)=29.9693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.412 g/mol  logS: -3.46813  SlogP: 1.02542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190799  Sterimol/B1: 2.33901  Sterimol/B2: 3.89955  Sterimol/B3: 4.30932
  Sterimol/B4: 7.70575  Sterimol/L: 14.3973 
 
 Surface and Volume Properties
  Accessible surface: 528.017  Positive charged surface: 281.059  Negative charged surface: 246.958  Volume: 280.375
  Hydrophobic surface: 279.593  Hydrophilic surface: 248.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01022929
CHEMDIV-ZINC06784547