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ASINEX-ZINC00861239

 MMsINC code: MMs00197365
Type: Neutral
Formula: C18H17BrN2O3S
SMILES:   Brc1sc(cc1)C1NC(=O)N(C)C(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H17BrN2O3S/c1-11-15(17(22)24-10-12-6-4-3-5-7-12)16(20-18(23)21(11)2)13-8-9-14(19)25-13/h3-9,16H,10H2,1-2H3,(H,20,23)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.315 g/mol  logS: -5.38779  SlogP: 4.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111358  Sterimol/B1: 2.37521  Sterimol/B2: 3.43653  Sterimol/B3: 4.71107
  Sterimol/B4: 9.11982  Sterimol/L: 15.4787 
 
 Surface and Volume Properties
  Accessible surface: 594.67  Positive charged surface: 309.374  Negative charged surface: 285.295  Volume: 344.375
  Hydrophobic surface: 505.112  Hydrophilic surface: 89.558
 
 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.