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CHEMDIV-ZINC06819141

 MMsINC code: MMs01042649
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N(CCCC)CCCC
InChI:   InChI=1/C22H31N3O3S/c1-4-6-13-24(14-7-5-2)22(26)21-16-19(17-23(21)3)29(27,28)25-15-12-18-10-8-9-11-20(18)25/h8-11,16-17H,4-7,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -3.92486  SlogP: 4.17807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758439  Sterimol/B1: 2.12957  Sterimol/B2: 4.06704  Sterimol/B3: 4.08484
  Sterimol/B4: 9.84979  Sterimol/L: 18.0736 
 
 Surface and Volume Properties
  Accessible surface: 661.903  Positive charged surface: 453.928  Negative charged surface: 207.975  Volume: 406.875
  Hydrophobic surface: 536.622  Hydrophilic surface: 125.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.