MMsINC Database Search


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MMsINC code: MMs02948456

Type: Neutral
Formula: C₁₇H₁₄Cl₂FNO₃S

SMILES:

Clc1cccc(F)c1CSCC(=O)Nc1cc(C(OC)=O)c(Cl)cc1

InChI:

InChI=1/C17H14Cl2FNO3S/c1-24-17(23)11-7-10(5-6-14(11)19)21-16(22)9-25-8-12-13(18)3-2-4-15(12)20/h2-7H,8-9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8527 kcal/mol

Physical Properties
Molecular Weight: 402.273 g/mol	logS: -6.49204	SlogP: 5.0574	Reactive groups: 0

Topological Properties
Globularity: 0.0416757	Sterimol/B1: 2.1107	Sterimol/B2: 3.95967	Sterimol/B3: 4.41505
Sterimol/B4: 8.99243	Sterimol/L: 18.2132

Surface and Volume Properties
Accessible surface: 634.804	Positive charged surface: 331.544	Negative charged surface: 303.26	Volume: 331.375
Hydrophobic surface: 532.72	Hydrophilic surface: 102.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.