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OTAVA-ZINC05284633

 MMsINC code: MMs02591901
Type: Neutral
Formula: C17H19NO4S2
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C17H19NO4S2/c1-10(2)8-13(16(20)21)18-15(19)14(24-17(18)23)9-11-4-6-12(22-3)7-5-11/h4-7,9-10,13H,8H2,1-3H3,(H,20,21)/b14-9-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.474 g/mol  logS: -5.84359  SlogP: 3.3957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110837  Sterimol/B1: 2.34675  Sterimol/B2: 4.13116  Sterimol/B3: 4.69077
  Sterimol/B4: 7.25634  Sterimol/L: 16.1502 
 
 Surface and Volume Properties
  Accessible surface: 589.13  Positive charged surface: 332.396  Negative charged surface: 256.734  Volume: 328
  Hydrophobic surface: 354.579  Hydrophilic surface: 234.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02591902
OTAVA-ZINC05284633