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IFLAB-ZINC04554127

 MMsINC code: MMs02059001
Type: Neutral
Formula: C21H33N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H33N3O4S/c1-16(2)11-13-22-20(25)21(26)23-14-12-18-6-4-5-15-24(18)29(27,28)19-9-7-17(3)8-10-19/h7-10,16,18H,4-6,11-15H2,1-3H3,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.578 g/mol  logS: -4.63284  SlogP: 2.20682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534319  Sterimol/B1: 2.33822  Sterimol/B2: 2.96781  Sterimol/B3: 5.68129
  Sterimol/B4: 10.1433  Sterimol/L: 19.5003 
 
 Surface and Volume Properties
  Accessible surface: 722.403  Positive charged surface: 485.781  Negative charged surface: 236.622  Volume: 408.75
  Hydrophobic surface: 530.147  Hydrophilic surface: 192.256
 
 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: no related molecules available.