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IFLAB-ZINC04942294

 MMsINC code: MMs02069430
Type: Neutral
Formula: C17H18N2O4S2
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)/b13-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -5.42412  SlogP: 2.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1157  Sterimol/B1: 2.56187  Sterimol/B2: 2.87754  Sterimol/B3: 7.06616
  Sterimol/B4: 7.25195  Sterimol/L: 17.9671 
 
 Surface and Volume Properties
  Accessible surface: 632.227  Positive charged surface: 346.85  Negative charged surface: 285.378  Volume: 336.125
  Hydrophobic surface: 347.878  Hydrophilic surface: 284.349
 
 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


MMs02069431
IFLAB-ZINC04942294