MMsINC Database Search


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MMsINC code: MMs00839791

Type: Neutral
Formula: C₁₄H₁₄ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2C)C)ccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0425 kcal/mol

Physical Properties
Molecular Weight: 311.789 g/mol	logS: -4.05345	SlogP: 3.46324	Reactive groups: 0

Topological Properties
Globularity: 0.145619	Sterimol/B1: 3.3438	Sterimol/B2: 3.45597	Sterimol/B3: 4.72809
Sterimol/B4: 6.89811	Sterimol/L: 13.2178

Surface and Volume Properties
Accessible surface: 489.989	Positive charged surface: 246.489	Negative charged surface: 243.5	Volume: 264.875
Hydrophobic surface: 367.108	Hydrophilic surface: 122.881

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.