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ENAMINE-ZINC03588549

 MMsINC code: MMs01518511
Type: Neutral
Formula: C23H30Cl2N3O3S+
SMILES:   Clc1cc(Cl)ccc1NC(=O)C([NH+]1CCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)
CC1)C
InChI:   InChI=1/C23H29Cl2N3O3S/c1-16(22(29)26-21-10-7-18(24)15-20(21)25)27-11-13-28(14-12-27)32(30,31)19-8-5-17(6-9-19)23(2,3)4/h5-10,15-16H,11-14H2,1-4H3,(H,26,29)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.483 g/mol  logS: -7.13258  SlogP: 3.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949981  Sterimol/B1: 3.62068  Sterimol/B2: 4.38173  Sterimol/B3: 4.90759
  Sterimol/B4: 6.89905  Sterimol/L: 19.2027 
 
 Surface and Volume Properties
  Accessible surface: 724.289  Positive charged surface: 392.62  Negative charged surface: 331.669  Volume: 456.375
  Hydrophobic surface: 573.75  Hydrophilic surface: 150.539
 
 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


MMs01518512
ENAMINE-ZINC03588549