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ENAMINE-ZINC05219861

 MMsINC code: MMs01600984
Type: Neutral
Formula: C22H31N3O2S
SMILES:   S(C(C(=O)NCC1CCCCC1)C)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H31N3O2S/c1-15(19(26)23-14-16-8-6-5-7-9-16)28-21-25-24-20(27-21)17-10-12-18(13-11-17)22(2,3)4/h10-13,15-16H,5-9,14H2,1-4H3,(H,23,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -9.66878  SlogP: 5.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255552  Sterimol/B1: 2.13903  Sterimol/B2: 2.75086  Sterimol/B3: 5.44339
  Sterimol/B4: 6.10476  Sterimol/L: 23.4102 
 
 Surface and Volume Properties
  Accessible surface: 723.866  Positive charged surface: 472.774  Negative charged surface: 251.092  Volume: 401.5
  Hydrophobic surface: 526.605  Hydrophilic surface: 197.261
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.