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PUBCHEM-ZINC05421936

 MMsINC code: MMs03264540
Type: Neutral
Formula: C19H20N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(N2N=C(C)\C(=C/c3ccc(N(C)C)cc3)\C2=O)cc1
InChI:   InChI=1/C19H20N4O3S/c1-13-18(12-14-4-6-15(7-5-14)22(2)3)19(24)23(21-13)16-8-10-17(11-9-16)27(20,25)26/h4-12H,1-3H3,(H2,20,25,26)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.61255  SlogP: 2.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257  Sterimol/B1: 2.28824  Sterimol/B2: 2.82603  Sterimol/B3: 4.03003
  Sterimol/B4: 5.53674  Sterimol/L: 20.4073 
 
 Surface and Volume Properties
  Accessible surface: 628.694  Positive charged surface: 393.167  Negative charged surface: 235.527  Volume: 350
  Hydrophobic surface: 444.579  Hydrophilic surface: 184.115
 
 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


MMs03264541
PUBCHEM-ZINC05421936