MMsINC Database Search


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MMsINC code: MMs00184932

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1

InChI:

InChI=1/C21H18ClFN2O3S/c1-15-13-16(22)7-12-20(15)24-21(26)14-25(18-10-8-17(23)9-11-18)29(27,28)19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.841 kcal/mol

Physical Properties
Molecular Weight: 432.903 g/mol	logS: -6.30847	SlogP: 4.62152	Reactive groups: 0

Topological Properties
Globularity: 0.184632	Sterimol/B1: 3.594	Sterimol/B2: 4.44605	Sterimol/B3: 5.08302
Sterimol/B4: 8.91454	Sterimol/L: 14.4369

Surface and Volume Properties
Accessible surface: 628.445	Positive charged surface: 282.76	Negative charged surface: 345.685	Volume: 370.375
Hydrophobic surface: 549.282	Hydrophilic surface: 79.163

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.