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IFLAB-ZINC04554167

 MMsINC code: MMs02059019
Type: Neutral
Formula: C20H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NCC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C20H31N3O4S/c1-15(2)14-22-20(25)19(24)21-12-11-17-6-4-5-13-23(17)28(26,27)18-9-7-16(3)8-10-18/h7-10,15,17H,4-6,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -3.80417  SlogP: 1.81672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491701  Sterimol/B1: 2.25003  Sterimol/B2: 2.55003  Sterimol/B3: 5.019
  Sterimol/B4: 11.6598  Sterimol/L: 18.2166 
 
 Surface and Volume Properties
  Accessible surface: 708.432  Positive charged surface: 464.532  Negative charged surface: 243.9  Volume: 391.5
  Hydrophobic surface: 526.512  Hydrophilic surface: 181.92
 
 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.