MMsINC Database Search


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MMsINC code: MMs02931846

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₃S₂

SMILES:

Clc1cccc(F)c1CSCCNC(=O)c1ccc(N(S(=O)(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C23H22ClFN2O3S2/c1-27(32(29,30)19-6-3-2-4-7-19)18-12-10-17(11-13-18)23(28)26-14-15-31-16-20-21(24)8-5-9-22(20)25/h2-13H,14-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9249 kcal/mol

Physical Properties
Molecular Weight: 493.023 g/mol	logS: -7.05748	SlogP: 5.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0290844	Sterimol/B1: 3.78784	Sterimol/B2: 3.79315	Sterimol/B3: 5.11668
Sterimol/B4: 8.21407	Sterimol/L: 22.2109

Surface and Volume Properties
Accessible surface: 762.551	Positive charged surface: 393.443	Negative charged surface: 369.107	Volume: 430.5
Hydrophobic surface: 635.223	Hydrophilic surface: 127.328

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.