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OTAVA-ZINC05373957

 MMsINC code: MMs02594125
Type: Neutral
Formula: C14H16N2O3S2
SMILES:   S1\C(=C/c2ccn(c2)C)\C(=O)N(C(CCC)C(O)=O)C1=S
InChI:   InChI=1/C14H16N2O3S2/c1-3-4-10(13(18)19)16-12(17)11(21-14(16)20)7-9-5-6-15(2)8-9/h5-8,10H,3-4H2,1-2H3,(H,18,19)/b11-7+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.425 g/mol  logS: -3.61522  SlogP: 2.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145396  Sterimol/B1: 2.45484  Sterimol/B2: 3.63961  Sterimol/B3: 5.19464
  Sterimol/B4: 7.53237  Sterimol/L: 13.885 
 
 Surface and Volume Properties
  Accessible surface: 541.134  Positive charged surface: 305.127  Negative charged surface: 236.007  Volume: 289.375
  Hydrophobic surface: 295.754  Hydrophilic surface: 245.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02594126
OTAVA-ZINC05373957