MMsINC Database Search


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MMsINC code: MMs02580194

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc(C)c(S(=O)(=O)N2CCN(CC2)c2ccccc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.604 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.22426	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.244243	Sterimol/B1: 2.91987	Sterimol/B2: 3.10164	Sterimol/B3: 5.68895
Sterimol/B4: 7.24294	Sterimol/L: 14.7069

Surface and Volume Properties
Accessible surface: 565.689	Positive charged surface: 306.107	Negative charged surface: 259.582	Volume: 330
Hydrophobic surface: 501.26	Hydrophilic surface: 64.429

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.