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ENAMINE-ZINC05603577

 MMsINC code: MMs01626866
Type: Ionized
Formula: C18H28N3O3S+
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)CN1CC[NH+](CC1)CC
InChI:   InChI=1/C18H27N3O3S/c1-3-20-8-10-21(11-9-20)12-15(22)19-17-16(18(23)24-2)13-6-4-5-7-14(13)25-17/h3-12H2,1-2H3,(H,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.506 g/mol  logS: -3.26996  SlogP: 0.57234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08668  Sterimol/B1: 2.17933  Sterimol/B2: 5.15893  Sterimol/B3: 5.87595
  Sterimol/B4: 6.94725  Sterimol/L: 17.9771 
 
 Surface and Volume Properties
  Accessible surface: 649.835  Positive charged surface: 522.684  Negative charged surface: 127.151  Volume: 356.125
  Hydrophobic surface: 539.26  Hydrophilic surface: 110.575
 
 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:


MMs01626864
ENAMINE-ZINC05603577