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PUBCHEM-ZINC06694134

 MMsINC code: MMs03842100
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CC=1C(=O)N(C)C(=O)NC=1N1CC(OC(C1)C)C
InChI:   InChI=1/C19H25N3O5S/c1-12-10-22(11-13(2)27-12)17-16(18(23)21(3)19(24)20-17)9-14-5-7-15(8-6-14)28(4,25)26/h5-8,12-13H,9-11H2,1-4H3,(H,20,24)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.48526  SlogP: 1.13497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168194  Sterimol/B1: 2.37815  Sterimol/B2: 3.69452  Sterimol/B3: 6.21167
  Sterimol/B4: 8.2676  Sterimol/L: 15.1376 
 
 Surface and Volume Properties
  Accessible surface: 627.104  Positive charged surface: 401.885  Negative charged surface: 225.218  Volume: 368.375
  Hydrophobic surface: 430.86  Hydrophilic surface: 196.244
 
 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.