MMsINC Database Search


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MMsINC code: MMs01031320

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C20H25ClN2O2S/c1-14-7-12-18(15(2)13-14)22-19-5-3-4-6-20(19)23-26(24,25)17-10-8-16(21)9-11-17/h7-13,19-20,22-23H,3-6H2,1-2H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9896 kcal/mol

Physical Properties
Molecular Weight: 392.951 g/mol	logS: -5.13826	SlogP: 4.65844	Reactive groups: 0

Topological Properties
Globularity: 0.12245	Sterimol/B1: 3.79718	Sterimol/B2: 4.3186	Sterimol/B3: 4.94664
Sterimol/B4: 5.77279	Sterimol/L: 18.2978

Surface and Volume Properties
Accessible surface: 634.741	Positive charged surface: 334.243	Negative charged surface: 300.498	Volume: 366.25
Hydrophobic surface: 560.86	Hydrophilic surface: 73.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.