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NANOSIN-ZINC01951878

 MMsINC code: MMs02200518
Type: Neutral
Formula: C20H13BrN2OS
SMILES:   Brc1cc(\C=N\c2ccc(cc2)-c2sc3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C20H13BrN2OS/c21-15-7-10-18(24)14(11-15)12-22-16-8-5-13(6-9-16)20-23-17-3-1-2-4-19(17)25-20/h1-12,24H/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.307 g/mol  logS: -7.40883  SlogP: 6.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109168  Sterimol/B1: 2.53365  Sterimol/B2: 3.62813  Sterimol/B3: 3.69457
  Sterimol/B4: 5.28481  Sterimol/L: 20.4217 
 
 Surface and Volume Properties
  Accessible surface: 629.051  Positive charged surface: 291.717  Negative charged surface: 337.334  Volume: 340.5
  Hydrophobic surface: 551.993  Hydrophilic surface: 77.058
 
 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.