MMsINC Database Search


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MMsINC code: MMs01755328

Type: Neutral
Formula: C₁₇H₁₅ClFN₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCc2ccc(F)cc2)n1CC

InChI:

InChI=1/C17H15ClFN3S/c1-2-22-16(13-4-3-5-14(18)10-13)20-21-17(22)23-11-12-6-8-15(19)9-7-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6091 kcal/mol

Physical Properties
Molecular Weight: 347.845 g/mol	logS: -7.31057	SlogP: 5.5826	Reactive groups: 0

Topological Properties
Globularity: 0.040489	Sterimol/B1: 2.4535	Sterimol/B2: 3.30735	Sterimol/B3: 3.82248
Sterimol/B4: 6.79395	Sterimol/L: 18.443

Surface and Volume Properties
Accessible surface: 579.364	Positive charged surface: 277.294	Negative charged surface: 302.07	Volume: 311.5
Hydrophobic surface: 495.167	Hydrophilic surface: 84.197

Pharmacophoric Properties
Hydrogen bond donors: 0	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.