MMsINC Database Search


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MMsINC code: MMs01681926

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1cc(NS(=O)(=O)c2cc3CCCCc3cc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C20H23ClN2O3S/c21-17-6-8-20(23-9-11-26-12-10-23)19(14-17)22-27(24,25)18-7-5-15-3-1-2-4-16(15)13-18/h5-8,13-14,22H,1-4,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.668 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.87614	SlogP: 3.85614	Reactive groups: 0

Topological Properties
Globularity: 0.21001	Sterimol/B1: 3.17944	Sterimol/B2: 3.88104	Sterimol/B3: 5.77191
Sterimol/B4: 8.36536	Sterimol/L: 15.0974

Surface and Volume Properties
Accessible surface: 608.222	Positive charged surface: 378.504	Negative charged surface: 229.717	Volume: 364.625
Hydrophobic surface: 511.268	Hydrophilic surface: 96.954

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.