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NANOSIN-ZINC01269455

 MMsINC code: MMs02193773
Type: Neutral
Formula: C9H9Br2N4S-
SMILES:   Brc1cc(Br)c2nsnc2c1N[CH-]N(C)C
InChI:   InChI=1/C9H9Br2N4S/c1-15(2)4-12-7-5(10)3-6(11)8-9(7)14-16-13-8/h3-4,12H,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.073 g/mol  logS: -3.63203  SlogP: 3.30909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498251  Sterimol/B1: 2.51587  Sterimol/B2: 3.71819  Sterimol/B3: 3.95417
  Sterimol/B4: 6.19254  Sterimol/L: 13.7111 
 
 Surface and Volume Properties
  Accessible surface: 467.418  Positive charged surface: 242.909  Negative charged surface: 224.509  Volume: 244.75
  Hydrophobic surface: 349.478  Hydrophilic surface: 117.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.