MMsINC Database Search


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MMsINC code: MMs01296110

Type: Neutral
Formula: C₁₂H₉Cl₂NO₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccc(Cl)cc2)O)cc1

InChI:

InChI=1/C12H9Cl2NO3S/c13-9-1-5-11(6-2-9)15(16)19(17,18)12-7-3-10(14)4-8-12/h1-8,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.697 kcal/mol

Physical Properties
Molecular Weight: 318.18 g/mol	logS: -4.31869	SlogP: 3.5779	Reactive groups: 0

Topological Properties
Globularity: 0.12855	Sterimol/B1: 3.53613	Sterimol/B2: 3.97464	Sterimol/B3: 4.22707
Sterimol/B4: 5.36793	Sterimol/L: 13.6123

Surface and Volume Properties
Accessible surface: 471.951	Positive charged surface: 153.882	Negative charged surface: 318.07	Volume: 246.625
Hydrophobic surface: 378.242	Hydrophilic surface: 93.709

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.