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CHEMDIV-ZINC05028695

 MMsINC code: MMs00980142
Type: Neutral
Formula: C19H28N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)N3CCN(CC3)CC)ccc2nc1C
InChI:   InChI=1/C19H28N4O3S2/c1-5-22-8-10-23(11-9-22)19(24)18(13(2)3)21-28(25,26)15-6-7-16-17(12-15)27-14(4)20-16/h6-7,12-13,18,21H,5,8-11H2,1-4H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.59 g/mol  logS: -3.07153  SlogP: 2.07172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10976  Sterimol/B1: 2.73746  Sterimol/B2: 4.3606  Sterimol/B3: 4.81761
  Sterimol/B4: 7.77739  Sterimol/L: 17.4508 
 
 Surface and Volume Properties
  Accessible surface: 662.147  Positive charged surface: 417.449  Negative charged surface: 244.698  Volume: 390
  Hydrophobic surface: 494.534  Hydrophilic surface: 167.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00980143
CHEMDIV-ZINC05028695