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CHEMDIV-ZINC00944595

 MMsINC code: MMs00859692
Type: Neutral
Formula: C18H15BrN2OS
SMILES:   Brc1ccc(cc1)C(=O)n1nc(C)c(Sc2ccccc2)c1C
InChI:   InChI=1/C18H15BrN2OS/c1-12-17(23-16-6-4-3-5-7-16)13(2)21(20-12)18(22)14-8-10-15(19)11-9-14/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.301 g/mol  logS: -6.43257  SlogP: 5.10214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123462  Sterimol/B1: 2.13146  Sterimol/B2: 2.76712  Sterimol/B3: 5.79088
  Sterimol/B4: 7.16953  Sterimol/L: 17.5674 
 
 Surface and Volume Properties
  Accessible surface: 586.647  Positive charged surface: 263.772  Negative charged surface: 322.875  Volume: 327.75
  Hydrophobic surface: 549.899  Hydrophilic surface: 36.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.