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CHEMBRIDGE-ZINC00637876

MMsINC code: MMs00637343

Type: Neutral
Formula: C15H18BrN3O3S
SMILES:   Brc1cc(C2NC(=S)NC(C)=C2C(=O)NC)c(OC)c(OC)c1
InChI:   InChI=1/C15H18BrN3O3S/c1-7-11(14(20)17-2)12(19-15(23)18-7)9-5-8(16)6-10(21-3)13(9)22-4/h5-6,12H,1-4H3,(H,17,20)(H2,18,19,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.297 g/mol  logS: -4.68975  SlogP: 2.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258977  Sterimol/B1: 4.83419  Sterimol/B2: 5.08544  Sterimol/B3: 5.53086
  Sterimol/B4: 7.02237  Sterimol/L: 13.9284 
 
 Surface and Volume Properties
  Accessible surface: 568.486  Positive charged surface: 339.897  Negative charged surface: 228.589  Volume: 322
  Hydrophobic surface: 425.088  Hydrophilic surface: 143.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.