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ENAMINE-ZINC00983702

 MMsINC code: MMs01237069
Type: Neutral
Formula: C15H13BrN4S
SMILES:   Brc1ccc(cc1)-c1nc(sc1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C15H13BrN4S/c1-9-7-10(2)18-14(17-9)20-15-19-13(8-21-15)11-3-5-12(16)6-4-11/h3-8H,1-2H3,(H,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.267 g/mol  logS: -6.09352  SlogP: 4.72304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472384  Sterimol/B1: 1.969  Sterimol/B2: 2.51228  Sterimol/B3: 2.5159
  Sterimol/B4: 7.07847  Sterimol/L: 18.4872 
 
 Surface and Volume Properties
  Accessible surface: 561.447  Positive charged surface: 281.639  Negative charged surface: 279.809  Volume: 297.875
  Hydrophobic surface: 492.142  Hydrophilic surface: 69.305
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.