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OTAVA-ZINC01942631

 MMsINC code: MMs02571885
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCCc1ccc(O)cc1
InChI:   InChI=1/C18H19N3OS/c22-13-7-5-12(6-8-13)9-10-19-17-16-14-3-1-2-4-15(14)23-18(16)21-11-20-17/h5-8,11,22H,1-4,9-10H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -5.21662  SlogP: 3.93021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496171  Sterimol/B1: 2.50961  Sterimol/B2: 4.01675  Sterimol/B3: 4.82474
  Sterimol/B4: 6.98389  Sterimol/L: 17.224 
 
 Surface and Volume Properties
  Accessible surface: 570.025  Positive charged surface: 382.922  Negative charged surface: 181.964  Volume: 311
  Hydrophobic surface: 437.242  Hydrophilic surface: 132.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.