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ENAMINE-ZINC03251658

 MMsINC code: MMs01330992
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2CCCc2c2c1nc(nc2Nc1cc(OC)ccc1OC)C
InChI:   InChI=1/C18H19N3O2S/c1-10-19-17(16-12-5-4-6-15(12)24-18(16)20-10)21-13-9-11(22-2)7-8-14(13)23-3/h7-9H,4-6H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.15089  SlogP: 4.24916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527674  Sterimol/B1: 2.41102  Sterimol/B2: 2.55642  Sterimol/B3: 4.29442
  Sterimol/B4: 10.5736  Sterimol/L: 15.3284 
 
 Surface and Volume Properties
  Accessible surface: 586.643  Positive charged surface: 426.309  Negative charged surface: 155.065  Volume: 318
  Hydrophobic surface: 531.557  Hydrophilic surface: 55.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.