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PUBCHEM-ZINC06883587

 MMsINC code: MMs03887739
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C19H19N3O4S2/c20-28(24,25)15-7-4-13(5-8-15)16-9-6-14(26-16)12-17-18(23)21-19(27-17)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2,(H2,20,24,25)/b17-12+

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Potential Energy
Epot(MMFF94)=42.2135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -6.20695  SlogP: 3.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209622  Sterimol/B1: 2.93729  Sterimol/B2: 3.47749  Sterimol/B3: 4.95504
  Sterimol/B4: 7.00614  Sterimol/L: 18.8571 
 
 Surface and Volume Properties
  Accessible surface: 654.553  Positive charged surface: 384.77  Negative charged surface: 269.783  Volume: 358.875
  Hydrophobic surface: 432.357  Hydrophilic surface: 222.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03887740
PUBCHEM-ZINC06883587