MMsINC Database Search


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MMsINC code: MMs01994023

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccccc3)c2N2CCCCCC2)cc1

InChI:

InChI=1/C21H21ClN2O2S/c22-16-10-11-19-18(14-16)21(24-12-6-1-2-7-13-24)20(15-23-19)27(25,26)17-8-4-3-5-9-17/h3-5,8-11,14-15H,1-2,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.221 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.55559	SlogP: 5.1014	Reactive groups: 0

Topological Properties
Globularity: 0.233769	Sterimol/B1: 2.70193	Sterimol/B2: 3.68994	Sterimol/B3: 6.02879
Sterimol/B4: 7.53276	Sterimol/L: 13.7985

Surface and Volume Properties
Accessible surface: 567.673	Positive charged surface: 302.638	Negative charged surface: 262.611	Volume: 358.875
Hydrophobic surface: 497.201	Hydrophilic surface: 70.472

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.