MMsINC Database Search


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MMsINC code: MMs02555387

Type: Neutral
Formula: C₁₆H₁₂ClNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C16H12ClNO2S/c17-13-7-4-8-14(11-13)18-21(19,20)16-10-3-6-12-5-1-2-9-15(12)16/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.532 kcal/mol

Physical Properties
Molecular Weight: 317.796 g/mol	logS: -5.65889	SlogP: 4.294	Reactive groups: 0

Topological Properties
Globularity: 0.215972	Sterimol/B1: 2.31928	Sterimol/B2: 3.42419	Sterimol/B3: 6.01688
Sterimol/B4: 6.15662	Sterimol/L: 12.7334

Surface and Volume Properties
Accessible surface: 482.833	Positive charged surface: 212.078	Negative charged surface: 264.95	Volume: 273.75
Hydrophobic surface: 407.241	Hydrophilic surface: 75.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.