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ENAMINE-ZINC06508805

 MMsINC code: MMs01665180
Type: Neutral
Formula: C20H23N3O5S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)COC(=O)c1cccnc1OCC)C
InChI:   InChI=1/C20H23N3O5S/c1-3-27-18-13(5-4-8-22-18)20(26)28-10-15(24)23-19-16(17(21)25)12-7-6-11(2)9-14(12)29-19/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H2,21,25)(H,23,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.01491  SlogP: 2.56094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125508  Sterimol/B1: 2.97274  Sterimol/B2: 3.19264  Sterimol/B3: 3.57623
  Sterimol/B4: 8.19627  Sterimol/L: 21.1211 
 
 Surface and Volume Properties
  Accessible surface: 708.481  Positive charged surface: 500.73  Negative charged surface: 207.751  Volume: 377.625
  Hydrophobic surface: 484.236  Hydrophilic surface: 224.245
 
 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.