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OTAVA-ZINC05374714

 MMsINC code: MMs02594713
Type: Ionized
Formula: C18H19N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(CCCC)C(=O)[O-])\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-3-4-5-13(17(23)24)19-15(21)12-8-6-11(7-9-12)10-14-16(22)20(2)18(25)26-14/h6-10,13H,3-5H2,1-2H3,(H,19,21)(H,23,24)/p-1/b14-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -6.19979  SlogP: 1.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104696  Sterimol/B1: 2.00414  Sterimol/B2: 3.57817  Sterimol/B3: 5.18935
  Sterimol/B4: 8.36264  Sterimol/L: 19.1412 
 
 Surface and Volume Properties
  Accessible surface: 662.965  Positive charged surface: 358.718  Negative charged surface: 304.248  Volume: 355.375
  Hydrophobic surface: 384.237  Hydrophilic surface: 278.728
 
 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:


MMs02594712
OTAVA-ZINC05374714