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ENAMINE-ZINC04515169

 MMsINC code: MMs01544858
Type: Neutral
Formula: C20H27N3O5S
SMILES:   s1c(NC(=O)CN2C(=O)C3(NC2=O)CCCCC3C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C20H27N3O5S/c1-4-13-10-14(17(25)28-5-2)16(29-13)21-15(24)11-23-18(26)20(22-19(23)27)9-7-6-8-12(20)3/h10,12H,4-9,11H2,1-3H3,(H,21,24)(H,22,27)/t12-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=44.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.89294  SlogP: 2.92637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340232  Sterimol/B1: 2.52616  Sterimol/B2: 2.96546  Sterimol/B3: 4.98239
  Sterimol/B4: 9.25162  Sterimol/L: 19.3282 
 
 Surface and Volume Properties
  Accessible surface: 695.792  Positive charged surface: 478.945  Negative charged surface: 216.847  Volume: 387.125
  Hydrophobic surface: 494.733  Hydrophilic surface: 201.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.