MMsINC Database Search


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MMsINC code: MMs02763510

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(C)c(OCC)cc2)cc1

InChI:

InChI=1/C15H16ClNO3S/c1-3-20-15-9-8-14(10-11(15)2)21(18,19)17-13-6-4-12(16)5-7-13/h4-10,17H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5306 kcal/mol

Physical Properties
Molecular Weight: 325.816 g/mol	logS: -4.31907	SlogP: 3.84792	Reactive groups: 0

Topological Properties
Globularity: 0.131881	Sterimol/B1: 4.037	Sterimol/B2: 4.07144	Sterimol/B3: 4.18437
Sterimol/B4: 7.18375	Sterimol/L: 13.8056

Surface and Volume Properties
Accessible surface: 548.349	Positive charged surface: 294.102	Negative charged surface: 254.248	Volume: 290
Hydrophobic surface: 439.82	Hydrophilic surface: 108.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.