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OTAVA-ZINC00090972

 MMsINC code: MMs02553980
Type: Neutral
Formula: C17H16N2O2S
SMILES:   S1\C(=C\c2oc(cc2)C)\C(=O)N=C1Nc1cccc(C)c1C
InChI:   InChI=1/C17H16N2O2S/c1-10-5-4-6-14(12(10)3)18-17-19-16(20)15(22-17)9-13-8-7-11(2)21-13/h4-9H,1-3H3,(H,18,19,20)/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.70864  SlogP: 4.28726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720103  Sterimol/B1: 2.25979  Sterimol/B2: 2.48528  Sterimol/B3: 3.45985
  Sterimol/B4: 6.31164  Sterimol/L: 17.514 
 
 Surface and Volume Properties
  Accessible surface: 558.909  Positive charged surface: 305.452  Negative charged surface: 253.457  Volume: 292.75
  Hydrophobic surface: 451.846  Hydrophilic surface: 107.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02553981
OTAVA-ZINC00090972