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IFLAB-ZINC04942294

 MMsINC code: MMs02069431
Type: Ionized
Formula: C17H17N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(CCC)C(=O)[O-])\C(=O)N(C)C1=S
InChI:   InChI=1/C17H18N2O4S2/c1-3-4-12(16(22)23)18-14(20)11-7-5-10(6-8-11)9-13-15(21)19(2)17(24)25-13/h5-9,12H,3-4H2,1-2H3,(H,18,20)(H,22,23)/p-1/b13-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -5.68457  SlogP: 1.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509628  Sterimol/B1: 2.47341  Sterimol/B2: 3.18243  Sterimol/B3: 5.31845
  Sterimol/B4: 6.34798  Sterimol/L: 19.4622 
 
 Surface and Volume Properties
  Accessible surface: 635.183  Positive charged surface: 331.475  Negative charged surface: 303.708  Volume: 338.5
  Hydrophobic surface: 356.353  Hydrophilic surface: 278.83
 
 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:


MMs02069430
IFLAB-ZINC04942294