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MMsINC code: MMs03608505

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₂S-

SMILES:

Clc1cc(-n2nc(CC(SC)C)c(C(=O)[O-])c2-c2ccccc2)ccc1

InChI:

InChI=1/C20H19ClN2O2S/c1-13(26-2)11-17-18(20(24)25)19(14-7-4-3-5-8-14)23(22-17)16-10-6-9-15(21)12-16/h3-10,12-13H,11H2,1-2H3,(H,24,25)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6808 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -6.40515	SlogP: 3.85017	Reactive groups: 0

Topological Properties
Globularity: 0.151915	Sterimol/B1: 2.884	Sterimol/B2: 5.25763	Sterimol/B3: 5.70705
Sterimol/B4: 6.49317	Sterimol/L: 14.6978

Surface and Volume Properties
Accessible surface: 621.898	Positive charged surface: 303.576	Negative charged surface: 318.322	Volume: 355.875
Hydrophobic surface: 504.298	Hydrophilic surface: 117.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03608504
PUBCHEM-ZINC06201003