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CHEMSTAR-ZINC04525940

 MMsINC code: MMs01115311
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(N2N=C(C)\C(=C\c3ccc(cc3)C)\C2=O)cc1
InChI:   InChI=1/C18H17N3O3S/c1-12-3-5-14(6-4-12)11-17-13(2)20-21(18(17)22)15-7-9-16(10-8-15)25(19,23)24/h3-11H,1-2H3,(H2,19,23,24)/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -5.15906  SlogP: 2.44852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361264  Sterimol/B1: 2.25788  Sterimol/B2: 2.9008  Sterimol/B3: 3.39997
  Sterimol/B4: 9.86999  Sterimol/L: 16.3385 
 
 Surface and Volume Properties
  Accessible surface: 601.095  Positive charged surface: 332.944  Negative charged surface: 268.151  Volume: 318.75
  Hydrophobic surface: 433.3  Hydrophilic surface: 167.795
 
 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


MMs01115312
CHEMSTAR-ZINC04525940