MMsINC Database Search


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MMsINC code: MMs02349332

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S

SMILES:

Clc1ccc(cc1)C1Nc2c(S(=O)(=O)C1C=C)cccc2

InChI:

InChI=1/C16H14ClNO2S/c1-2-14-16(11-7-9-12(17)10-8-11)18-13-5-3-4-6-15(13)21(14,19)20/h2-10,14,16,18H,1H2/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1198 kcal/mol

Physical Properties
Molecular Weight: 319.812 g/mol	logS: -4.46929	SlogP: 3.9306	Reactive groups: 0

Topological Properties
Globularity: 0.254825	Sterimol/B1: 2.18088	Sterimol/B2: 4.00982	Sterimol/B3: 4.18414
Sterimol/B4: 9.28596	Sterimol/L: 11.9738

Surface and Volume Properties
Accessible surface: 493.373	Positive charged surface: 231.936	Negative charged surface: 261.438	Volume: 278
Hydrophobic surface: 387.281	Hydrophilic surface: 106.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.