MMsINC Database Search


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MMsINC code: MMs00186701

Type: Neutral
Formula: C₁₉H₂₂ClNO₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)c(OC)cc1

InChI:

InChI=1/C19H22ClNO3S/c1-24-18-8-7-17(20)14-19(18)25(22,23)21-11-9-16(10-12-21)13-15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.93 kcal/mol

Physical Properties
Molecular Weight: 379.908 g/mol	logS: -4.85464	SlogP: 3.99197	Reactive groups: 0

Topological Properties
Globularity: 0.178896	Sterimol/B1: 2.51019	Sterimol/B2: 2.65927	Sterimol/B3: 6.26872
Sterimol/B4: 8.5494	Sterimol/L: 14.7599

Surface and Volume Properties
Accessible surface: 593.673	Positive charged surface: 341.061	Negative charged surface: 252.612	Volume: 345.625
Hydrophobic surface: 536.174	Hydrophilic surface: 57.499

Pharmacophoric Properties
Hydrogen bond donors: 0	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.