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ASINEX-ZINC02064492

 MMsINC code: MMs00262426
Type: Neutral
Formula: C11H12BrN3O3S
SMILES:   Brc1ccc(OCC(=O)NNC(=S)NC(=O)C)cc1
InChI:   InChI=1/C11H12BrN3O3S/c1-7(16)13-11(19)15-14-10(17)6-18-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,14,17)(H2,13,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.205 g/mol  logS: -4.27199  SlogP: 0.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00568255  Sterimol/B1: 2.32344  Sterimol/B2: 2.3753  Sterimol/B3: 2.51214
  Sterimol/B4: 6.70801  Sterimol/L: 17.4197 
 
 Surface and Volume Properties
  Accessible surface: 544.249  Positive charged surface: 243.04  Negative charged surface: 301.209  Volume: 264
  Hydrophobic surface: 348.938  Hydrophilic surface: 195.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.