MMsINC Database Search


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MMsINC code: MMs00557692

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C18H21ClN2O2S/c1-14-3-6-17(13-15(14)2)20-9-11-21(12-10-20)24(22,23)18-7-4-16(19)5-8-18/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.857 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.85116	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.0413963	Sterimol/B1: 3.46467	Sterimol/B2: 3.88575	Sterimol/B3: 4.36665
Sterimol/B4: 4.75283	Sterimol/L: 18.7388

Surface and Volume Properties
Accessible surface: 602.694	Positive charged surface: 326.503	Negative charged surface: 276.19	Volume: 333.375
Hydrophobic surface: 536.245	Hydrophilic surface: 66.449

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.