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IFLAB-ZINC04061793

 MMsINC code: MMs02010966
Type: Ionized
Formula: C20H30N3O3S2+
SMILES:   s1cccc1C([NH+]1CCN(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/p+1/t16-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.61 g/mol  logS: -3.42246  SlogP: 1.6262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943521  Sterimol/B1: 2.57433  Sterimol/B2: 3.02931  Sterimol/B3: 5.29273
  Sterimol/B4: 9.37775  Sterimol/L: 19.6465 
 
 Surface and Volume Properties
  Accessible surface: 694.482  Positive charged surface: 461.794  Negative charged surface: 232.688  Volume: 408
  Hydrophobic surface: 562.989  Hydrophilic surface: 131.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02010965
IFLAB-ZINC04061793