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PUBCHEM-ZINC06778813

 MMsINC code: MMs03858872
Type: Neutral
Formula: C22H35N3O3S
SMILES:   S(CC(NC(=O)C)C(=O)NCCCN1CCOCC1)c1ccc(cc1)CCCC
InChI:   InChI=1/C22H35N3O3S/c1-3-4-6-19-7-9-20(10-8-19)29-17-21(24-18(2)26)22(27)23-11-5-12-25-13-15-28-16-14-25/h7-10,21H,3-6,11-17H2,1-2H3,(H,23,27)(H,24,26)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=92.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.606 g/mol  logS: -5.1695  SlogP: 2.46447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447706  Sterimol/B1: 2.12349  Sterimol/B2: 3.78582  Sterimol/B3: 3.92237
  Sterimol/B4: 13.0651  Sterimol/L: 19.8195 
 
 Surface and Volume Properties
  Accessible surface: 798.042  Positive charged surface: 590.786  Negative charged surface: 207.256  Volume: 429
  Hydrophobic surface: 658.999  Hydrophilic surface: 139.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03858873
PUBCHEM-ZINC06778813