MMsINC Database Search


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MMsINC code: MMs00974456

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C20H21ClN2O2S/c1-14-20(18-4-2-3-5-19(18)22-14)15-10-12-23(13-11-15)26(24,25)17-8-6-16(21)7-9-17/h2-9,15,22H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8972 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -4.89233	SlogP: 4.69802	Reactive groups: 0

Topological Properties
Globularity: 0.0797075	Sterimol/B1: 2.10264	Sterimol/B2: 3.62231	Sterimol/B3: 3.62795
Sterimol/B4: 8.5105	Sterimol/L: 18.6026

Surface and Volume Properties
Accessible surface: 616.891	Positive charged surface: 323.59	Negative charged surface: 290.428	Volume: 353.5
Hydrophobic surface: 536.363	Hydrophilic surface: 80.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.