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CHEMDIV-ZINC02933182

 MMsINC code: MMs00893788
Type: Neutral
Formula: C19H28BrN3O4S
SMILES:   Brc1cc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c(OC)cc1
InChI:   InChI=1/C19H28BrN3O4S/c1-27-18-6-5-17(20)13-16(18)14-21-19(24)15-7-11-23(12-8-15)28(25,26)22-9-3-2-4-10-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=8.75894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.42 g/mol  logS: -3.3917  SlogP: 2.783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748033  Sterimol/B1: 2.14118  Sterimol/B2: 3.08668  Sterimol/B3: 6.46796
  Sterimol/B4: 7.31399  Sterimol/L: 19.1351 
 
 Surface and Volume Properties
  Accessible surface: 716.065  Positive charged surface: 471.932  Negative charged surface: 244.133  Volume: 397.25
  Hydrophobic surface: 622.87  Hydrophilic surface: 93.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.