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CHEMDIV-ZINC02958988

 MMsINC code: MMs00898403
Type: Neutral
Formula: C22H30N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CCN(CC1)C1CCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C22H30N4O3S2/c27-21(26-12-10-25(11-13-26)18-4-2-1-3-5-18)16-6-8-17(9-7-16)23-22-24-19-14-31(28,29)15-20(19)30-22/h6-9,18-20H,1-5,10-15H2,(H,23,24)/t19-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.639 g/mol  logS: -4.69644  SlogP: 2.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625092  Sterimol/B1: 2.7677  Sterimol/B2: 3.92492  Sterimol/B3: 5.13715
  Sterimol/B4: 8.13302  Sterimol/L: 17.645 
 
 Surface and Volume Properties
  Accessible surface: 718.29  Positive charged surface: 477.851  Negative charged surface: 240.439  Volume: 419
  Hydrophobic surface: 536.578  Hydrophilic surface: 181.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00898404
CHEMDIV-ZINC02958988