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PUBCHEM-ZINC00961732

 MMsINC code: MMs02744923
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cccc(C)c1C)C1CC1)C(OC)=O
InChI:   InChI=1/C18H21N3O3S/c1-11-5-4-6-14(12(11)2)20-18(23)21(13-7-8-13)9-16-19-15(10-25-16)17(22)24-3/h4-6,10,13H,7-9H2,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.51297  SlogP: 4.00944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753026  Sterimol/B1: 3.00278  Sterimol/B2: 4.52294  Sterimol/B3: 5.28139
  Sterimol/B4: 5.44253  Sterimol/L: 17.8969 
 
 Surface and Volume Properties
  Accessible surface: 615.68  Positive charged surface: 384.326  Negative charged surface: 231.354  Volume: 339.5
  Hydrophobic surface: 505.062  Hydrophilic surface: 110.618
 
 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.