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CHEMDIV-ZINC02465559

 MMsINC code: MMs00878108
Type: Neutral
Formula: C20H18BrN3O3S
SMILES:   Brc1ccc(cc1)-c1onc(c1)C(=O)Nc1sc2CC(CCc2c1C(=O)N)C
InChI:   InChI=1/C20H18BrN3O3S/c1-10-2-7-13-16(8-10)28-20(17(13)18(22)25)23-19(26)14-9-15(27-24-14)11-3-5-12(21)6-4-11/h3-6,9-10H,2,7-8H2,1H3,(H2,22,25)(H,23,26)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=88.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.352 g/mol  logS: -7.46087  SlogP: 4.64154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114116  Sterimol/B1: 2.45104  Sterimol/B2: 2.98909  Sterimol/B3: 3.1521
  Sterimol/B4: 7.63735  Sterimol/L: 22.3154 
 
 Surface and Volume Properties
  Accessible surface: 683.986  Positive charged surface: 350.847  Negative charged surface: 333.139  Volume: 373
  Hydrophobic surface: 495.204  Hydrophilic surface: 188.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.