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IFLAB-ZINC04061790

 MMsINC code: MMs02010959
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C20H29N3O3S2/c1-4-28(24,25)21-16(2)20(19-6-5-15-27-19)23-13-11-22(12-14-23)17-7-9-18(26-3)10-8-17/h5-10,15-16,20-21H,4,11-14H2,1-3H3/t16-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=172.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -3.44685  SlogP: 3.0433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129854  Sterimol/B1: 2.50205  Sterimol/B2: 2.54857  Sterimol/B3: 6.70751
  Sterimol/B4: 7.76723  Sterimol/L: 18.5293 
 
 Surface and Volume Properties
  Accessible surface: 659.51  Positive charged surface: 421.933  Negative charged surface: 237.577  Volume: 395.125
  Hydrophobic surface: 527.545  Hydrophilic surface: 131.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02010960
IFLAB-ZINC04061790