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FDA-ZINC00538451

 MMsINC code: MMs01725184
Type: Ionized
Formula: C15H19ClN3O3S+
SMILES:   Clc1cc2N(CC(=O)N3CC[NH+](CC3)CCO)C(Sc2cc1)=O
InChI:   InChI=1/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.854 g/mol  logS: -2.73214  SlogP: 0.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674697  Sterimol/B1: 3.29498  Sterimol/B2: 3.76609  Sterimol/B3: 4.32343
  Sterimol/B4: 6.58224  Sterimol/L: 16.9945 
 
 Surface and Volume Properties
  Accessible surface: 578.676  Positive charged surface: 352.269  Negative charged surface: 226.407  Volume: 315
  Hydrophobic surface: 391.894  Hydrophilic surface: 186.782
 
 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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Parent related molecule:


MMs01725183
FDA-ZINC00538451