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IFLAB-ZINC04101417

 MMsINC code: MMs02016018
Type: Ionized
Formula: C18H25ClN3O2S2+
SMILES:   Clc1ccc(S(=O)(=O)NC(C([NH+]2CCN(CC2)C)c2sccc2)C)cc1
InChI:   InChI=1/C18H24ClN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3/p+1/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.002 g/mol  logS: -3.77916  SlogP: 1.7354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201493  Sterimol/B1: 2.66614  Sterimol/B2: 3.49507  Sterimol/B3: 5.49536
  Sterimol/B4: 8.42701  Sterimol/L: 15.4728 
 
 Surface and Volume Properties
  Accessible surface: 593.041  Positive charged surface: 350.241  Negative charged surface: 242.8  Volume: 377.25
  Hydrophobic surface: 504.369  Hydrophilic surface: 88.672
 
 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:


MMs02016017
IFLAB-ZINC04101417