MMsINC Database Search


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MMsINC code: MMs01288622

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₃S

SMILES:

Clc1ccc(NC(=O)CCS(=O)(=O)c2ccc(cc2)C)cc1C(F)(F)F

InChI:

InChI=1/C17H15ClF3NO3S/c1-11-2-5-13(6-3-11)26(24,25)9-8-16(23)22-12-4-7-15(18)14(10-12)17(19,20)21/h2-7,10H,8-9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0156 kcal/mol

Physical Properties
Molecular Weight: 405.824 g/mol	logS: -5.66868	SlogP: 4.78122	Reactive groups: 0

Topological Properties
Globularity: 0.0453069	Sterimol/B1: 3.18751	Sterimol/B2: 3.34427	Sterimol/B3: 4.18599
Sterimol/B4: 6.13606	Sterimol/L: 19.5388

Surface and Volume Properties
Accessible surface: 621.408	Positive charged surface: 260.438	Negative charged surface: 360.97	Volume: 325.25
Hydrophobic surface: 429.43	Hydrophilic surface: 191.978

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.