MMsINC Database Search


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MMsINC code: MMs02750291

Type: Neutral
Formula: C₁₇H₁₈ClF₃N₄O₂S

SMILES:

Clc1ccc(N2CCN(CC2)c2ccncc2S(=O)(=O)NC)cc1C(F)(F)F

InChI:

InChI=1/C17H18ClF3N4O2S/c1-22-28(26,27)16-11-23-5-4-15(16)25-8-6-24(7-9-25)12-2-3-14(18)13(10-12)17(19,20)21/h2-5,10-11,22H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.286 kcal/mol

Physical Properties
Molecular Weight: 434.87 g/mol	logS: -3.55356	SlogP: 3.3	Reactive groups: 0

Topological Properties
Globularity: 0.0859299	Sterimol/B1: 2.36932	Sterimol/B2: 3.34679	Sterimol/B3: 4.4929
Sterimol/B4: 7.60346	Sterimol/L: 16.2316

Surface and Volume Properties
Accessible surface: 594.293	Positive charged surface: 327.915	Negative charged surface: 266.377	Volume: 347.75
Hydrophobic surface: 393.948	Hydrophilic surface: 200.345

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.