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PUBCHEM-ZINC06594643

 MMsINC code: MMs03813029
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(OCC(=O)N)cc2)C(=O)C1C
InChI:   InChI=1/C19H21N3O5S/c1-4-26-18(25)15-10(2)21-19-22(17(24)11(3)28-19)16(15)12-5-7-13(8-6-12)27-9-14(20)23/h5-8,11,16H,4,9H2,1-3H3,(H2,20,23)/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -5.23247  SlogP: 1.8579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199963  Sterimol/B1: 2.56213  Sterimol/B2: 2.61094  Sterimol/B3: 6.28428
  Sterimol/B4: 11.8329  Sterimol/L: 15.2852 
 
 Surface and Volume Properties
  Accessible surface: 637.342  Positive charged surface: 405.198  Negative charged surface: 232.144  Volume: 360.75
  Hydrophobic surface: 361.586  Hydrophilic surface: 275.756
 
 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.