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PUBCHEM-ZINC06136690

 MMsINC code: MMs03557206
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO
InChI:   InChI=1/C22H25N3O4S/c1-28-18-8-5-17(6-9-18)23-22(30)25(10-3-11-26)14-16-12-15-4-7-19(29-2)13-20(15)24-21(16)27/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,30)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -5.51001  SlogP: 3.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911005  Sterimol/B1: 2.59509  Sterimol/B2: 4.08978  Sterimol/B3: 5.19757
  Sterimol/B4: 9.28075  Sterimol/L: 18.6474 
 
 Surface and Volume Properties
  Accessible surface: 699.778  Positive charged surface: 492.576  Negative charged surface: 207.201  Volume: 397.5
  Hydrophobic surface: 526.815  Hydrophilic surface: 172.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.