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ENAMINE-ZINC05864031

 MMsINC code: MMs01643444
Type: Neutral
Formula: C20H31N3O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNCCCN1CCOCC1
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -3.50781  SlogP: 2.05394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262159  Sterimol/B1: 2.50893  Sterimol/B2: 2.55552  Sterimol/B3: 4.83613
  Sterimol/B4: 10.2789  Sterimol/L: 21.5377 
 
 Surface and Volume Properties
  Accessible surface: 745.029  Positive charged surface: 588.888  Negative charged surface: 156.141  Volume: 393.625
  Hydrophobic surface: 620.721  Hydrophilic surface: 124.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01643445
ENAMINE-ZINC05864031