MMsINC Database Search


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MMsINC code: MMs00496496

Type: Neutral
Formula: C₁₄H₁₄ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(C)c(O)cc2C)cc1

InChI:

InChI=1/C14H14ClNO3S/c1-9-8-14(17)10(2)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)=48.4909 kcal/mol

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

Topological Properties
Globularity: 0.271764	Sterimol/B1: 2.21507	Sterimol/B2: 4.00555	Sterimol/B3: 5.35156
Sterimol/B4: 7.31761	Sterimol/L: 12.3987

Surface and Volume Properties
Accessible surface: 497.733	Positive charged surface: 234.67	Negative charged surface: 263.063	Volume: 267.125
Hydrophobic surface: 380.095	Hydrophilic surface: 117.638

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.