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PUBCHEM-ZINC06603898

 MMsINC code: MMs03817330
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(OCC(=O)N)cc2)C(=O)C1CC
InChI:   InChI=1/C20H23N3O5S/c1-4-14-18(25)23-17(12-6-8-13(9-7-12)28-10-15(21)24)16(19(26)27-5-2)11(3)22-20(23)29-14/h6-9,14,17H,4-5,10H2,1-3H3,(H2,21,24)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.43424  SlogP: 2.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175094  Sterimol/B1: 3.13114  Sterimol/B2: 3.56752  Sterimol/B3: 5.8415
  Sterimol/B4: 9.55159  Sterimol/L: 16.1115 
 
 Surface and Volume Properties
  Accessible surface: 658.591  Positive charged surface: 424.851  Negative charged surface: 233.74  Volume: 374.5
  Hydrophobic surface: 396.198  Hydrophilic surface: 262.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.