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PUBCHEM-ZINC01214150

 MMsINC code: MMs02789058
Type: Neutral
Formula: C20H25N3O4S
SMILES:   s1c(C)c(nc1NC(=O)C1N(CC(O)C1)C(OC(C)(C)C)=O)-c1ccccc1
InChI:   InChI=1/C20H25N3O4S/c1-12-16(13-8-6-5-7-9-13)21-18(28-12)22-17(25)15-10-14(24)11-23(15)19(26)27-20(2,3)4/h5-9,14-15,24H,10-11H2,1-4H3,(H,21,22,25)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -5.04001  SlogP: 3.42732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729585  Sterimol/B1: 2.487  Sterimol/B2: 3.75931  Sterimol/B3: 6.13856
  Sterimol/B4: 7.67982  Sterimol/L: 19.295 
 
 Surface and Volume Properties
  Accessible surface: 686.593  Positive charged surface: 441.68  Negative charged surface: 244.913  Volume: 376.375
  Hydrophobic surface: 520.078  Hydrophilic surface: 166.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.