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ENAMINE-ZINC03584175

 MMsINC code: MMs01517894
Type: Neutral
Formula: C21H26Cl2N3O3S+
SMILES:   Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(cc3)C(C)C)CC2)ccc1Cl
InChI:   InChI=1/C21H25Cl2N3O3S/c1-15(2)16-3-6-18(7-4-16)30(28,29)26-11-9-25(10-12-26)14-21(27)24-17-5-8-19(22)20(23)13-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.429 g/mol  logS: -6.29015  SlogP: 2.6447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837483  Sterimol/B1: 2.78073  Sterimol/B2: 4.01562  Sterimol/B3: 4.1996
  Sterimol/B4: 8.9646  Sterimol/L: 18.8259 
 
 Surface and Volume Properties
  Accessible surface: 716.244  Positive charged surface: 393.441  Negative charged surface: 322.803  Volume: 424.375
  Hydrophobic surface: 560.43  Hydrophilic surface: 155.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01517895
ENAMINE-ZINC03584175