MMsINC Database Search


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MMsINC code: MMs01999924

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cc(cc3)CC)c2N2CCOCC2)cc1

InChI:

InChI=1/C21H21ClN2O3S/c1-2-15-3-8-19-18(13-15)21(24-9-11-27-12-10-24)20(14-23-19)28(25,26)17-6-4-16(22)5-7-17/h3-8,13-14H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.828 kcal/mol

Physical Properties
Molecular Weight: 416.929 g/mol	logS: -5.88029	SlogP: 4.11997	Reactive groups: 0

Topological Properties
Globularity: 0.165848	Sterimol/B1: 4.12757	Sterimol/B2: 4.61086	Sterimol/B3: 4.86798
Sterimol/B4: 6.36503	Sterimol/L: 15.2554

Surface and Volume Properties
Accessible surface: 591.202	Positive charged surface: 332.06	Negative charged surface: 255.746	Volume: 367.5
Hydrophobic surface: 476.478	Hydrophilic surface: 114.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.