MMsINC Database Search


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MMsINC code: MMs03164619

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccccc1CS(=O)(=O)NCc1ccncc1

InChI:

InChI=1/C13H13ClN2O2S/c14-13-4-2-1-3-12(13)10-19(17,18)16-9-11-5-7-15-8-6-11/h1-8,16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6741 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.41095	SlogP: 2.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0541966	Sterimol/B1: 2.66976	Sterimol/B2: 3.52162	Sterimol/B3: 3.89482
Sterimol/B4: 5.17047	Sterimol/L: 15.9427

Surface and Volume Properties
Accessible surface: 499.582	Positive charged surface: 279.521	Negative charged surface: 220.062	Volume: 257.875
Hydrophobic surface: 407.604	Hydrophilic surface: 91.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.