MMsINC Database Search


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MMsINC code: MMs00490743

Type: Neutral
Formula: C₁₄H₁₄ClNO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C14H14ClNO2S/c1-10-3-7-13(8-4-10)19(17,18)16-12-6-5-11(2)14(15)9-12/h3-9,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0641 kcal/mol

Physical Properties
Molecular Weight: 295.79 g/mol	logS: -4.4154	SlogP: 3.75764	Reactive groups: 0

Topological Properties
Globularity: 0.132275	Sterimol/B1: 2.39182	Sterimol/B2: 3.6876	Sterimol/B3: 3.71846
Sterimol/B4: 7.65145	Sterimol/L: 13.2925

Surface and Volume Properties
Accessible surface: 493.122	Positive charged surface: 248.333	Negative charged surface: 244.789	Volume: 261.25
Hydrophobic surface: 411.522	Hydrophilic surface: 81.6

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.