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ENAMINE-ZINC03336314

 MMsINC code: MMs01380033
Type: Neutral
Formula: C19H27BrN4O4S
SMILES:   Brc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)NC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C19H27BrN4O4S/c20-15-6-8-17(9-7-15)29(27,28)24-12-10-23(11-13-24)14-18(25)22-19(26)21-16-4-2-1-3-5-16/h6-9,16H,1-5,10-14H2,(H2,21,22,25,26)

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Potential Energy
Epot(MMFF94)=66.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.419 g/mol  logS: -4.3078  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607694  Sterimol/B1: 3.80444  Sterimol/B2: 4.48143  Sterimol/B3: 5.37607
  Sterimol/B4: 6.6445  Sterimol/L: 19.4546 
 
 Surface and Volume Properties
  Accessible surface: 716.386  Positive charged surface: 449.043  Negative charged surface: 267.343  Volume: 405.875
  Hydrophobic surface: 567.836  Hydrophilic surface: 148.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01380034
ENAMINE-ZINC03336314