MMsINC Database Search


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MMsINC code: MMs02714519

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccc(cc2)C)Cc2cc(ccc2)C)ccc1F

InChI:

InChI=1/C23H22ClFN2O3S/c1-16-6-9-20(10-7-16)31(29,30)27(14-18-5-3-4-17(2)12-18)15-23(28)26-19-8-11-22(25)21(24)13-19/h3-13H,14-15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3875 kcal/mol

Physical Properties
Molecular Weight: 460.957 g/mol	logS: -7.03988	SlogP: 5.19194	Reactive groups: 0

Topological Properties
Globularity: 0.0824579	Sterimol/B1: 2.40831	Sterimol/B2: 3.65128	Sterimol/B3: 4.88508
Sterimol/B4: 10.1706	Sterimol/L: 17.514

Surface and Volume Properties
Accessible surface: 708.495	Positive charged surface: 362.381	Negative charged surface: 346.114	Volume: 412.625
Hydrophobic surface: 630.728	Hydrophilic surface: 77.767

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.