MMsINC Database Search


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MMsINC code: MMs02561720

Type: Neutral
Formula: C₂₃H₁₇ClF₂N₂O₃S

SMILES:

Clc1sc(cc1)C(=O)N(CCCCN1C(=O)c2c(cccc2)C1=O)c1ccc(F)cc1F

InChI:

InChI=1/C23H17ClF2N2O3S/c24-20-10-9-19(32-20)23(31)27(18-8-7-14(25)13-17(18)26)11-3-4-12-28-21(29)15-5-1-2-6-16(15)22(28)30/h1-2,5-10,13H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.328 kcal/mol

Physical Properties
Molecular Weight: 474.915 g/mol	logS: -7.43879	SlogP: 5.4029	Reactive groups: 0

Topological Properties
Globularity: 0.0396609	Sterimol/B1: 3.53086	Sterimol/B2: 3.99528	Sterimol/B3: 5.01278
Sterimol/B4: 6.00709	Sterimol/L: 20.9111

Surface and Volume Properties
Accessible surface: 703.986	Positive charged surface: 331.903	Negative charged surface: 372.083	Volume: 398.25
Hydrophobic surface: 598.192	Hydrophilic surface: 105.794

Pharmacophoric Properties
Hydrogen bond donors: 0	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.