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ENAMINE-ZINC03222342

 MMsINC code: MMs01314164
Type: Neutral
Formula: C17H11BrN2O4S
SMILES:   Brc1cc(ccc1)C(=O)CSc1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H11BrN2O4S/c18-12-3-1-2-10(6-12)13(21)8-25-17-20-19-16(24-17)11-4-5-14-15(7-11)23-9-22-14/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.255 g/mol  logS: -8.11979  SlogP: 4.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00336869  Sterimol/B1: 2.44639  Sterimol/B2: 2.71911  Sterimol/B3: 4.04502
  Sterimol/B4: 5.99922  Sterimol/L: 20.2396 
 
 Surface and Volume Properties
  Accessible surface: 617.402  Positive charged surface: 278.004  Negative charged surface: 339.398  Volume: 322.25
  Hydrophobic surface: 424.75  Hydrophilic surface: 192.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.