MMsINC Database Search


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MMsINC code: MMs00210602

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C18H21ClN2O3S/c1-24-17-6-8-18(9-7-17)25(22,23)21-12-10-20(11-13-21)14-15-2-4-16(19)5-3-15/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0705 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -3.89774	SlogP: 3.1215	Reactive groups: 0

Topological Properties
Globularity: 0.0983827	Sterimol/B1: 2.75092	Sterimol/B2: 4.29609	Sterimol/B3: 5.8921
Sterimol/B4: 6.01021	Sterimol/L: 18.3636

Surface and Volume Properties
Accessible surface: 619.235	Positive charged surface: 373.083	Negative charged surface: 246.151	Volume: 341.875
Hydrophobic surface: 548.679	Hydrophilic surface: 70.556

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

MMs00210603
ASINEX-ZINC00893349