MMsINC Database Search


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MMsINC code: MMs01448295

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCSc3c2cccc3)cc1C(F)(F)F

InChI:

InChI=1/C15H11ClF3NO2S2/c16-12-6-5-10(9-11(12)15(17,18)19)24(21,22)20-7-8-23-14-4-2-1-3-13(14)20/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1315 kcal/mol

Physical Properties
Molecular Weight: 393.837 g/mol	logS: -6.08338	SlogP: 4.9713	Reactive groups: 0

Topological Properties
Globularity: 0.103019	Sterimol/B1: 2.82497	Sterimol/B2: 3.82065	Sterimol/B3: 3.98823
Sterimol/B4: 7.26181	Sterimol/L: 13.6205

Surface and Volume Properties
Accessible surface: 521.592	Positive charged surface: 194.431	Negative charged surface: 327.161	Volume: 295.5
Hydrophobic surface: 339.816	Hydrophilic surface: 181.776

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.