MMsINC Database Search


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MMsINC code: MMs01063720

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H21ClN2O2S/c21-15-7-5-14(6-8-15)11-12-22-26(24,25)16-9-10-20-18(13-16)17-3-1-2-4-19(17)23-20/h5-10,13,22-23H,1-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3409 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -5.16523	SlogP: 4.22101	Reactive groups: 0

Topological Properties
Globularity: 0.108756	Sterimol/B1: 3.61557	Sterimol/B2: 4.73765	Sterimol/B3: 5.7751
Sterimol/B4: 7.52813	Sterimol/L: 14.6755

Surface and Volume Properties
Accessible surface: 640.426	Positive charged surface: 360.714	Negative charged surface: 275.342	Volume: 352.75
Hydrophobic surface: 529.527	Hydrophilic surface: 110.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.