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IFLAB-ZINC04273084

 MMsINC code: MMs02033799
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1cccc1S(=O)(=O)NCC(N1CCN(CC1)c1ccccc1)c1occc1
InChI:   InChI=1/C20H23N3O3S2/c24-28(25,20-9-5-15-27-20)21-16-18(19-8-4-14-26-19)23-12-10-22(11-13-23)17-6-2-1-3-7-17/h1-9,14-15,18,21H,10-13,16H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=151.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.47582  SlogP: 3.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984248  Sterimol/B1: 3.60613  Sterimol/B2: 3.60639  Sterimol/B3: 4.1716
  Sterimol/B4: 8.86811  Sterimol/L: 18.4925 
 
 Surface and Volume Properties
  Accessible surface: 661.11  Positive charged surface: 357.718  Negative charged surface: 303.393  Volume: 376.5
  Hydrophobic surface: 572.479  Hydrophilic surface: 88.631
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02033800
IFLAB-ZINC04273084