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ENAMINE-ZINC05864031

 MMsINC code: MMs01643445
Type: Ionized
Formula: C20H32N3O4S+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNCCC[NH+]1CCOCC1
InChI:   InChI=1/C20H31N3O4S/c1-2-27-20(25)18-15-6-3-4-7-16(15)28-19(18)22-17(24)14-21-8-5-9-23-10-12-26-13-11-23/h21H,2-14H2,1H3,(H,22,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.559 g/mol  logS: -3.48342  SlogP: 0.63684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297535  Sterimol/B1: 2.55494  Sterimol/B2: 3.74788  Sterimol/B3: 3.94603
  Sterimol/B4: 9.87469  Sterimol/L: 21.2301 
 
 Surface and Volume Properties
  Accessible surface: 735.068  Positive charged surface: 592.3  Negative charged surface: 142.768  Volume: 399.75
  Hydrophobic surface: 597.154  Hydrophilic surface: 137.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01643444
ENAMINE-ZINC05864031