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PUBCHEM-ZINC06076026

 MMsINC code: MMs03528799
Type: Ionized
Formula: C17H23N2O2S2+
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CCC[NH+](CC)CC)C1=S
InChI:   InChI=1/C17H22N2O2S2/c1-3-18(4-2)10-5-11-19-16(21)15(23-17(19)22)12-13-6-8-14(20)9-7-13/h6-9,12,20H,3-5,10-11H2,1-2H3/p+1/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.60569  SlogP: 1.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676571  Sterimol/B1: 3.36018  Sterimol/B2: 3.47472  Sterimol/B3: 5.65674
  Sterimol/B4: 6.60318  Sterimol/L: 16.3108 
 
 Surface and Volume Properties
  Accessible surface: 630.134  Positive charged surface: 381.373  Negative charged surface: 248.761  Volume: 342.375
  Hydrophobic surface: 390.691  Hydrophilic surface: 239.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03528798
PUBCHEM-ZINC06076026