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NANOSIN-ZINC01512869

 MMsINC code: MMs02197534
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1c2c(nc1NC(=O)c1ccc(cc1)-c1ncc(cc1)CCC)cccc2
InChI:   InChI=1/C22H19N3OS/c1-2-5-15-8-13-18(23-14-15)16-9-11-17(12-10-16)21(26)25-22-24-19-6-3-4-7-20(19)27-22/h3-4,6-14H,2,5H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=87.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -6.96967  SlogP: 5.56307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761671  Sterimol/B1: 2.49244  Sterimol/B2: 3.38527  Sterimol/B3: 3.86598
  Sterimol/B4: 4.60268  Sterimol/L: 23.3963 
 
 Surface and Volume Properties
  Accessible surface: 657.363  Positive charged surface: 376.107  Negative charged surface: 276.078  Volume: 360.625
  Hydrophobic surface: 545.462  Hydrophilic surface: 111.901
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.