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OTAVA-ZINC05374720

 MMsINC code: MMs02594721
Type: Ionized
Formula: C18H19N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(CC(C)C)C(=O)[O-])\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-10(2)8-13(17(23)24)19-15(21)12-6-4-11(5-7-12)9-14-16(22)20(3)18(25)26-14/h4-7,9-10,13H,8H2,1-3H3,(H,19,21)(H,23,24)/p-1/b14-9+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -6.19979  SlogP: 1.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543513  Sterimol/B1: 3.15381  Sterimol/B2: 3.3012  Sterimol/B3: 4.80237
  Sterimol/B4: 6.34186  Sterimol/L: 19.3755 
 
 Surface and Volume Properties
  Accessible surface: 651.305  Positive charged surface: 341.533  Negative charged surface: 309.772  Volume: 355.25
  Hydrophobic surface: 363.957  Hydrophilic surface: 287.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02594720
OTAVA-ZINC05374720