MMsINC Database Search


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MMsINC code: MMs02066523

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCn3c(ccc3)C2c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H19ClN2O2S/c1-15-4-6-16(7-5-15)20-19-3-2-12-22(19)13-14-23(20)26(24,25)18-10-8-17(21)9-11-18/h2-12,20H,13-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3537 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -4.68144	SlogP: 4.60572	Reactive groups: 0

Topological Properties
Globularity: 0.141985	Sterimol/B1: 2.05661	Sterimol/B2: 3.56493	Sterimol/B3: 4.11442
Sterimol/B4: 10.7239	Sterimol/L: 15.4814

Surface and Volume Properties
Accessible surface: 588.416	Positive charged surface: 312.22	Negative charged surface: 276.196	Volume: 348.375
Hydrophobic surface: 532.468	Hydrophilic surface: 55.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.