MMsINC Database Search


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MMsINC code: MMs00606510

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₃S-

SMILES:

Clc1cc(NC(=S)NC(=O)Cc2ccccc2)ccc1C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O3S/c17-13-9-11(6-7-12(13)15(21)22)18-16(23)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7735 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -5.84397	SlogP: 1.75917	Reactive groups: 0

Topological Properties
Globularity: 0.0241338	Sterimol/B1: 3.45312	Sterimol/B2: 3.85467	Sterimol/B3: 3.92656
Sterimol/B4: 4.7021	Sterimol/L: 19.3932

Surface and Volume Properties
Accessible surface: 582.6	Positive charged surface: 247.679	Negative charged surface: 334.921	Volume: 303.125
Hydrophobic surface: 379.663	Hydrophilic surface: 202.937

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

search links for this molecule:

Parent related molecule:

MMs00606509
CHEMBRIDGE-ZINC00311504