MMsINC Database Search


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MMsINC code: MMs00251854

Type: Neutral
Formula: C₁₈H₁₃ClFN₃O₂S

SMILES:

Clc1cc(NC(=O)c2sc(nc2C)NC(=O)c2cc(F)ccc2)ccc1

InChI:

InChI=1/C18H13ClFN3O2S/c1-10-15(17(25)22-14-7-3-5-12(19)9-14)26-18(21-10)23-16(24)11-4-2-6-13(20)8-11/h2-9H,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5762 kcal/mol

Physical Properties
Molecular Weight: 389.838 g/mol	logS: -6.29181	SlogP: 4.74862	Reactive groups: 0

Topological Properties
Globularity: 0.0111343	Sterimol/B1: 2.23385	Sterimol/B2: 2.35176	Sterimol/B3: 4.00218
Sterimol/B4: 8.14034	Sterimol/L: 19.6029

Surface and Volume Properties
Accessible surface: 618.51	Positive charged surface: 285.654	Negative charged surface: 332.856	Volume: 326.5
Hydrophobic surface: 519.683	Hydrophilic surface: 98.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.