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ENAMINE-ZINC03419692

 MMsINC code: MMs01431155
Type: Neutral
Formula: C21H25N3O5S
SMILES:   s1c(ccc1C)C(=O)NCC(OC(C(=O)Nc1ccc(N2CCOCC2)cc1)C)=O
InChI:   InChI=1/C21H25N3O5S/c1-14-3-8-18(30-14)21(27)22-13-19(25)29-15(2)20(26)23-16-4-6-17(7-5-16)24-9-11-28-12-10-24/h3-8,15H,9-13H2,1-2H3,(H,22,27)(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=159.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.513 g/mol  logS: -4.60177  SlogP: 2.19332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243914  Sterimol/B1: 2.44635  Sterimol/B2: 4.42335  Sterimol/B3: 4.70504
  Sterimol/B4: 5.75788  Sterimol/L: 24.3458 
 
 Surface and Volume Properties
  Accessible surface: 740.002  Positive charged surface: 472.218  Negative charged surface: 267.784  Volume: 397.75
  Hydrophobic surface: 568.853  Hydrophilic surface: 171.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.