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ENAMINE-ZINC03571979

 MMsINC code: MMs01514200
Type: Neutral
Formula: C20H24Cl2N3O3S+
SMILES:   Clc1cc(Cl)ccc1NC(=O)C([NH+]1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)C
InChI:   InChI=1/C20H23Cl2N3O3S/c1-14-3-6-17(7-4-14)29(27,28)25-11-9-24(10-12-25)15(2)20(26)23-19-8-5-16(21)13-18(19)22/h3-8,13,15H,9-12H2,1-2H3,(H,23,26)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.402 g/mol  logS: -5.58692  SlogP: 2.21822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140829  Sterimol/B1: 1.98398  Sterimol/B2: 4.48606  Sterimol/B3: 4.61594
  Sterimol/B4: 9.25194  Sterimol/L: 17.7182 
 
 Surface and Volume Properties
  Accessible surface: 698.082  Positive charged surface: 352.801  Negative charged surface: 345.281  Volume: 405.5
  Hydrophobic surface: 581.45  Hydrophilic surface: 116.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01514201
ENAMINE-ZINC03571979