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PUBCHEM-ZINC01158028

 MMsINC code: MMs02780689
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CCCCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H30N2O3S/c26-23(24-20-11-4-2-1-3-5-12-20)22-13-8-16-25(22)29(27,28)21-15-14-18-9-6-7-10-19(18)17-21/h6-7,9-10,14-15,17,20,22H,1-5,8,11-13,16H2,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -6.40285  SlogP: 4.222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948997  Sterimol/B1: 3.13598  Sterimol/B2: 3.57206  Sterimol/B3: 5.16113
  Sterimol/B4: 8.49808  Sterimol/L: 17.3168 
 
 Surface and Volume Properties
  Accessible surface: 680.738  Positive charged surface: 431.628  Negative charged surface: 238.039  Volume: 397.75
  Hydrophobic surface: 615.729  Hydrophilic surface: 65.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.