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OTAVA-ZINC05372093

 MMsINC code: MMs02593165
Type: Ionized
Formula: C18H20NO5S2-
SMILES:   S1\C(=C\c2cc(OCC)c(O)cc2)\C(=O)N(C(CCCC)C(=O)[O-])C1=S
InChI:   InChI=1/C18H21NO5S2/c1-3-5-6-12(17(22)23)19-16(21)15(26-18(19)25)10-11-7-8-13(20)14(9-11)24-4-2/h7-10,12,20H,3-6H2,1-2H3,(H,22,23)/p-1/b15-10-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -6.0693  SlogP: 2.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486267  Sterimol/B1: 2.56725  Sterimol/B2: 2.76546  Sterimol/B3: 6.43236
  Sterimol/B4: 8.23831  Sterimol/L: 17.7702 
 
 Surface and Volume Properties
  Accessible surface: 658.976  Positive charged surface: 364.127  Negative charged surface: 294.849  Volume: 356.5
  Hydrophobic surface: 378.405  Hydrophilic surface: 280.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02593164
OTAVA-ZINC05372093