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PUBCHEM-ZINC06892130

 MMsINC code: MMs03893006
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1cc(nc1C(OCC)=O)-c1n(CCc2ccc(cc2)C)c(C)c(c1)C(=O)N
InChI:   InChI=1/C21H23N3O3S/c1-4-27-21(26)20-23-17(12-28-20)18-11-16(19(22)25)14(3)24(18)10-9-15-7-5-13(2)6-8-15/h5-8,11-12H,4,9-10H2,1-3H3,(H2,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.36528  SlogP: 4.01311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200798  Sterimol/B1: 2.85426  Sterimol/B2: 2.95706  Sterimol/B3: 3.4096
  Sterimol/B4: 11.7622  Sterimol/L: 17.5183 
 
 Surface and Volume Properties
  Accessible surface: 690.782  Positive charged surface: 396.495  Negative charged surface: 294.288  Volume: 376.5
  Hydrophobic surface: 493.023  Hydrophilic surface: 197.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.