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ENAMINE-ZINC05696751

 MMsINC code: MMs01635071
Type: Neutral
Formula: C18H27N2O3S+
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C[NH+]1CCCCC1)C
InChI:   InChI=1/C18H26N2O3S/c1-12-6-7-13-14(10-12)24-17(16(13)18(22)23-2)19-15(21)11-20-8-4-3-5-9-20/h12H,3-11H2,1-2H3,(H,19,21)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=40.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.491 g/mol  logS: -4.16539  SlogP: 1.66674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379835  Sterimol/B1: 2.34852  Sterimol/B2: 3.37475  Sterimol/B3: 3.93692
  Sterimol/B4: 9.30571  Sterimol/L: 17.8738 
 
 Surface and Volume Properties
  Accessible surface: 626.637  Positive charged surface: 500.174  Negative charged surface: 126.463  Volume: 343.875
  Hydrophobic surface: 529.284  Hydrophilic surface: 97.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01635072
ENAMINE-ZINC05696751