MMsINC Database Search


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MMsINC code: MMs03609554

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.689 kcal/mol

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

Topological Properties
Globularity: 0.114683	Sterimol/B1: 2.86574	Sterimol/B2: 4.80933	Sterimol/B3: 5.05729
Sterimol/B4: 7.6969	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 625.047	Positive charged surface: 301.561	Negative charged surface: 323.487	Volume: 359.125
Hydrophobic surface: 496.605	Hydrophilic surface: 128.442

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:

MMs03609553
PUBCHEM-ZINC06201997