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IFLAB-ZINC04087169

 MMsINC code: MMs02014986
Type: Ionized
Formula: C14H22N3O2S+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)C(C)C
InChI:   InChI=1/C14H21N3O2S/c1-4-17-6-5-9-10(7-17)20-14(11(9)12(15)18)16-13(19)8(2)3/h8H,4-7H2,1-3H3,(H2,15,18)(H,16,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.415 g/mol  logS: -2.72606  SlogP: 0.66877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506535  Sterimol/B1: 2.29255  Sterimol/B2: 2.83423  Sterimol/B3: 3.86505
  Sterimol/B4: 7.31942  Sterimol/L: 16.1162 
 
 Surface and Volume Properties
  Accessible surface: 545.121  Positive charged surface: 385.876  Negative charged surface: 159.244  Volume: 288.625
  Hydrophobic surface: 344.366  Hydrophilic surface: 200.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02014985
IFLAB-ZINC04087169