MMsINC Database Search


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MMsINC code: MMs02039244

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2c(ncc(S(=O)(=O)c3ccc(cc3)C)c2N2CCCCC2)cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-15-5-8-17(9-6-15)27(25,26)20-14-23-19-10-7-16(22)13-18(19)21(20)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.803 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.82774	SlogP: 5.01972	Reactive groups: 0

Topological Properties
Globularity: 0.216629	Sterimol/B1: 2.76684	Sterimol/B2: 4.97636	Sterimol/B3: 6.16827
Sterimol/B4: 6.47222	Sterimol/L: 14.8174

Surface and Volume Properties
Accessible surface: 585.072	Positive charged surface: 319.384	Negative charged surface: 262.614	Volume: 359.75
Hydrophobic surface: 505.575	Hydrophilic surface: 79.497

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.