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CHEMBRIDGE-ZINC00674955

 MMsINC code: MMs00639485
Type: Neutral
Formula: C14H17BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)N(C)C(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C14H17BrN2O3S/c1-7(2)20-13(18)11-8(3)17(4)14(19)16-12(11)9-5-6-10(15)21-9/h5-7,12H,1-4H3,(H,16,19)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.271 g/mol  logS: -4.27431  SlogP: 3.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15956  Sterimol/B1: 2.3048  Sterimol/B2: 3.99826  Sterimol/B3: 4.52898
  Sterimol/B4: 8.8871  Sterimol/L: 12.7394 
 
 Surface and Volume Properties
  Accessible surface: 533.766  Positive charged surface: 287.871  Negative charged surface: 245.895  Volume: 302
  Hydrophobic surface: 414.972  Hydrophilic surface: 118.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.