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IBS-ZINC02225681

 MMsINC code: MMs01808472
Type: Neutral
Formula: C14H9BrN4OS
SMILES:   Brc1oc(cc1)C=1Sc2n(N=1)c(nn2)Cc1ccccc1
InChI:   InChI=1/C14H9BrN4OS/c15-11-7-6-10(20-11)13-18-19-12(16-17-14(19)21-13)8-9-4-2-1-3-5-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.223 g/mol  logS: -6.20353  SlogP: 3.53997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646651  Sterimol/B1: 2.48811  Sterimol/B2: 3.33226  Sterimol/B3: 4.50043
  Sterimol/B4: 7.20361  Sterimol/L: 15.1799 
 
 Surface and Volume Properties
  Accessible surface: 546.029  Positive charged surface: 216.645  Negative charged surface: 329.385  Volume: 279.375
  Hydrophobic surface: 458.441  Hydrophilic surface: 87.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.