MMsINC Database Search


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MMsINC code: MMs03177913

Type: Neutral
Formula: C₁₅H₂₀ClNO₃S

SMILES:

Clc1cc(S(=O)(=O)NCCC=2CCCCC=2)c(OC)cc1

InChI:

InChI=1/C15H20ClNO3S/c1-20-14-8-7-13(16)11-15(14)21(18,19)17-10-9-12-5-3-2-4-6-12/h5,7-8,11,17H,2-4,6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8191 kcal/mol

Physical Properties
Molecular Weight: 329.848 g/mol	logS: -3.97488	SlogP: 3.5174	Reactive groups: 0

Topological Properties
Globularity: 0.107799	Sterimol/B1: 2.25924	Sterimol/B2: 2.64376	Sterimol/B3: 5.11899
Sterimol/B4: 6.93568	Sterimol/L: 15.5478

Surface and Volume Properties
Accessible surface: 534.344	Positive charged surface: 307.266	Negative charged surface: 227.078	Volume: 296.875
Hydrophobic surface: 439.703	Hydrophilic surface: 94.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.