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PUBCHEM-ZINC06884340

 MMsINC code: MMs03888653
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CCC(=O)NC(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-11(2)15(17(23)24)19-14(21)8-9-20-16(22)13(26-18(20)25)10-12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H,19,21)(H,23,24)/b13-10-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.01903  SlogP: 2.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417919  Sterimol/B1: 3.58603  Sterimol/B2: 4.06733  Sterimol/B3: 4.54709
  Sterimol/B4: 5.4796  Sterimol/L: 20.1875 
 
 Surface and Volume Properties
  Accessible surface: 648.793  Positive charged surface: 343.347  Negative charged surface: 305.446  Volume: 350.875
  Hydrophobic surface: 375.949  Hydrophilic surface: 272.844
 
 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


MMs03888654
PUBCHEM-ZINC06884340