MMsINC Database Search


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MMsINC code: MMs00887855

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H23ClN2O2S/c1-2-16-3-5-17(6-4-16)15-21-11-13-22(14-12-21)25(23,24)19-9-7-18(20)8-10-19/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.32 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -4.8365	SlogP: 3.67527	Reactive groups: 0

Topological Properties
Globularity: 0.0899045	Sterimol/B1: 3.85249	Sterimol/B2: 4.35599	Sterimol/B3: 5.07169
Sterimol/B4: 5.79905	Sterimol/L: 17.6401

Surface and Volume Properties
Accessible surface: 625.982	Positive charged surface: 360.615	Negative charged surface: 265.367	Volume: 352.25
Hydrophobic surface: 536.58	Hydrophilic surface: 89.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00887856
CHEMDIV-ZINC02770336