MMsINC Database Search


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MMsINC code: MMs02066546

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N2CCn3c(ccc3)C2c2ccc(cc2)C)ccc1

InChI:

InChI=1/C20H19ClN2O2S/c1-15-7-9-16(10-8-15)20-19-6-3-11-22(19)12-13-23(20)26(24,25)18-5-2-4-17(21)14-18/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4706 kcal/mol

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

Topological Properties
Globularity: 0.183307	Sterimol/B1: 3.48915	Sterimol/B2: 3.97242	Sterimol/B3: 5.3697
Sterimol/B4: 6.89136	Sterimol/L: 15.9234

Surface and Volume Properties
Accessible surface: 604.349	Positive charged surface: 301.521	Negative charged surface: 302.829	Volume: 351.5
Hydrophobic surface: 536.324	Hydrophilic surface: 68.025

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.