MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03178962

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(C)c(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2496 kcal/mol

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

Topological Properties
Globularity: 0.169567	Sterimol/B1: 3.87305	Sterimol/B2: 4.12176	Sterimol/B3: 5.0414
Sterimol/B4: 6.02977	Sterimol/L: 13.7279

Surface and Volume Properties
Accessible surface: 535.754	Positive charged surface: 280.293	Negative charged surface: 255.461	Volume: 284.25
Hydrophobic surface: 436.133	Hydrophilic surface: 99.621

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.