MMsINC Database Search


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MMsINC code: MMs01580875

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1F

InChI:

InChI=1/C18H20ClFN2O3S/c1-3-22(4-2)26(24,25)15-8-9-17(20)16(11-15)18(23)21-12-13-6-5-7-14(19)10-13/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6972 kcal/mol

Physical Properties
Molecular Weight: 398.886 g/mol	logS: -4.89616	SlogP: 3.706	Reactive groups: 0

Topological Properties
Globularity: 0.0996775	Sterimol/B1: 2.21642	Sterimol/B2: 3.29641	Sterimol/B3: 6.62657
Sterimol/B4: 7.67989	Sterimol/L: 16.0215

Surface and Volume Properties
Accessible surface: 629.148	Positive charged surface: 322.02	Negative charged surface: 307.128	Volume: 349.125
Hydrophobic surface: 497.004	Hydrophilic surface: 132.144

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: no related molecules available.