MMsINC Database Search


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MMsINC code: MMs00496497

Type: Neutral
Formula: C₁₄H₁₄ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2C)cc1

InChI:

InChI=1/C14H14ClNO3S/c1-9-10(2)14(17)8-7-13(9)16-20(18,19)12-5-3-11(15)4-6-12/h3-8,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0613 kcal/mol

Physical Properties
Molecular Weight: 311.789 g/mol	logS: -3.74	SlogP: 3.46324	Reactive groups: 0

Topological Properties
Globularity: 0.301695	Sterimol/B1: 2.23049	Sterimol/B2: 3.91128	Sterimol/B3: 5.56879
Sterimol/B4: 6.50471	Sterimol/L: 12.315

Surface and Volume Properties
Accessible surface: 496.451	Positive charged surface: 234.579	Negative charged surface: 261.872	Volume: 266.875
Hydrophobic surface: 378.752	Hydrophilic surface: 117.699

Pharmacophoric Properties
Hydrogen bond donors: 2	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.