MMsINC Database Search


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MMsINC code: MMs01393759

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)NC2CCN(CC2)Cc2ccccc2)ccc1F

InChI:

InChI=1/C18H20ClFN2O2S/c19-17-12-16(6-7-18(17)20)25(23,24)21-15-8-10-22(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,15,21H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9166 kcal/mol

Physical Properties
Molecular Weight: 382.887 g/mol	logS: -4.4703	SlogP: 3.6884	Reactive groups: 0

Topological Properties
Globularity: 0.10603	Sterimol/B1: 3.32998	Sterimol/B2: 4.58795	Sterimol/B3: 5.03576
Sterimol/B4: 5.70501	Sterimol/L: 17.0922

Surface and Volume Properties
Accessible surface: 607.128	Positive charged surface: 319.047	Negative charged surface: 288.081	Volume: 336.625
Hydrophobic surface: 524.921	Hydrophilic surface: 82.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01393760
ENAMINE-ZINC03357554