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OTAVA-ZINC05413262

 MMsINC code: MMs02596769
Type: Ionized
Formula: C19H27N2O5S+
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)C[NH+](CC=C)CC=C
InChI:   InChI=1/C19H26N2O5S/c1-6-10-21(11-7-2)12-14(22)20-17-15(18(23)25-8-3)13(5)16(27-17)19(24)26-9-4/h6-7H,1-2,8-12H2,3-5H3,(H,20,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.5 g/mol  logS: -4.14921  SlogP: 1.60532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960139  Sterimol/B1: 2.57557  Sterimol/B2: 4.46219  Sterimol/B3: 4.64449
  Sterimol/B4: 13.4108  Sterimol/L: 16.4158 
 
 Surface and Volume Properties
  Accessible surface: 723.368  Positive charged surface: 487.006  Negative charged surface: 236.362  Volume: 388.75
  Hydrophobic surface: 502.484  Hydrophilic surface: 220.884
 
 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:


MMs02596768
OTAVA-ZINC05413262