MMsINC Database Search


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MMsINC code: MMs00774610

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)COc1ccccc1

InChI:

InChI=1/C14H12ClN3O2S/c15-10-6-7-12(16-8-10)17-14(21)18-13(19)9-20-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.231 kcal/mol

Physical Properties
Molecular Weight: 321.788 g/mol	logS: -4.68259	SlogP: 2.627	Reactive groups: 0

Topological Properties
Globularity: 0.00234007	Sterimol/B1: 2.27745	Sterimol/B2: 2.53817	Sterimol/B3: 3.54264
Sterimol/B4: 4.27888	Sterimol/L: 19.6667

Surface and Volume Properties
Accessible surface: 553.742	Positive charged surface: 287.675	Negative charged surface: 266.067	Volume: 277.125
Hydrophobic surface: 413.828	Hydrophilic surface: 139.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.