MMsINC Database Search


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MMsINC code: MMs02777419

Type: Neutral
Formula: C₂₃H₂₂ClFN₂O₃S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccc(cc2)C)c2cc(C)c(cc2)C)ccc1F

InChI:

InChI=1/C23H22ClFN2O3S/c1-15-4-9-20(10-5-15)31(29,30)27(19-8-6-16(2)17(3)12-19)14-23(28)26-18-7-11-22(25)21(24)13-18/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.899 kcal/mol

Physical Properties
Molecular Weight: 460.957 g/mol	logS: -7.56976	SlogP: 5.23836	Reactive groups: 0

Topological Properties
Globularity: 0.0895591	Sterimol/B1: 2.81738	Sterimol/B2: 2.94464	Sterimol/B3: 6.09954
Sterimol/B4: 9.94081	Sterimol/L: 18.0347

Surface and Volume Properties
Accessible surface: 711.241	Positive charged surface: 344.437	Negative charged surface: 366.805	Volume: 407.5
Hydrophobic surface: 630.885	Hydrophilic surface: 80.356

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.