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OTAVA-ZINC05374992

 MMsINC code: MMs02595008
Type: Neutral
Formula: C19H20N2O4S2
SMILES:   S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(CCC(=O)NC(C(O)=O)C)C1=S
InChI:   InChI=1/C19H20N2O4S2/c1-12(10-14-6-4-3-5-7-14)11-15-17(23)21(19(26)27-15)9-8-16(22)20-13(2)18(24)25/h3-7,10-11,13H,8-9H2,1-2H3,(H,20,22)(H,24,25)/b12-10+,15-11+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -5.76516  SlogP: 2.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08519  Sterimol/B1: 3.54271  Sterimol/B2: 3.69621  Sterimol/B3: 4.27997
  Sterimol/B4: 9.40542  Sterimol/L: 16.9899 
 
 Surface and Volume Properties
  Accessible surface: 671.816  Positive charged surface: 353.24  Negative charged surface: 318.576  Volume: 367
  Hydrophobic surface: 395.201  Hydrophilic surface: 276.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02595009
OTAVA-ZINC05374992