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OTAVA-ZINC05556613

 MMsINC code: MMs02602775
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1)C2=O)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25N3O2S/c1-15(2)16-6-8-17(9-7-16)18-13-28-21-20(18)22(27)25(14-23-21)12-19(26)24-10-4-3-5-11-24/h6-9,13-15H,3-5,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.69822  SlogP: 4.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644182  Sterimol/B1: 2.7245  Sterimol/B2: 2.99536  Sterimol/B3: 4.65444
  Sterimol/B4: 9.89491  Sterimol/L: 16.8123 
 
 Surface and Volume Properties
  Accessible surface: 667.027  Positive charged surface: 436.409  Negative charged surface: 230.618  Volume: 382.25
  Hydrophobic surface: 548.904  Hydrophilic surface: 118.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.