MMsINC Database Search


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MMsINC code: MMs00227851

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₃S

SMILES:

Clc1ccc(nc1)NC(=O)CS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H13ClN2O3S/c1-10-2-5-12(6-3-10)21(19,20)9-14(18)17-13-7-4-11(15)8-16-13/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9984 kcal/mol

Physical Properties
Molecular Weight: 324.788 g/mol	logS: -3.78333	SlogP: 2.45582	Reactive groups: 0

Topological Properties
Globularity: 0.0433126	Sterimol/B1: 3.25185	Sterimol/B2: 3.6037	Sterimol/B3: 3.63945
Sterimol/B4: 4.57282	Sterimol/L: 18.9498

Surface and Volume Properties
Accessible surface: 547.322	Positive charged surface: 276.455	Negative charged surface: 270.867	Volume: 275.75
Hydrophobic surface: 436.957	Hydrophilic surface: 110.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.