MMsINC Database Search


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MMsINC code: MMs02787576

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2C)C)c2c(cccc2)c1O

InChI:

InChI=1/C18H16ClNO3S/c1-11-7-8-12(2)17(9-11)24(22,23)20-16-10-15(19)18(21)14-6-4-3-5-13(14)16/h3-10,20-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.332 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.93133	SlogP: 4.61644	Reactive groups: 0

Topological Properties
Globularity: 0.0990469	Sterimol/B1: 3.28105	Sterimol/B2: 3.68699	Sterimol/B3: 4.46003
Sterimol/B4: 7.24204	Sterimol/L: 14.7608

Surface and Volume Properties
Accessible surface: 544.817	Positive charged surface: 253.611	Negative charged surface: 279.656	Volume: 314.625
Hydrophobic surface: 440.44	Hydrophilic surface: 104.377

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.