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ASINEX-ZINC00842696

 MMsINC code: MMs00188676
Type: Ionized
Formula: C20H19ClN3O5S-
SMILES:   Clc1cc(N2C(=O)C(N(C(=O)C)CCc3ccc(S(=O)([O-])=[NH])cc3)CC2=O)
ccc1
InChI:   InChI=1/C20H19ClN3O5S/c1-13(25)23(10-9-14-5-7-17(8-6-14)30(22,28)29)18-12-19(26)24(20(18)27)16-4-2-3-15(21)11-16/h2-8,11,18H,9-10,12H2,1H3,(H-,22,28,29)/q-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.907 g/mol  logS: -4.78765  SlogP: 2.03467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662034  Sterimol/B1: 2.30486  Sterimol/B2: 2.67442  Sterimol/B3: 5.61484
  Sterimol/B4: 8.98871  Sterimol/L: 19.387 
 
 Surface and Volume Properties
  Accessible surface: 686.263  Positive charged surface: 294.094  Negative charged surface: 392.169  Volume: 384.375
  Hydrophobic surface: 495.485  Hydrophilic surface: 190.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  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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Parent related molecule:


MMs00188675
ASINEX-ZINC00842696