MMsINC Database Search


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MMsINC code: MMs01364560

Type: Neutral
Formula: C₁₈H₁₅ClFN₃S

SMILES:

Clc1cc(ccc1)CSc1nnc(n1CC=C)-c1ccc(F)cc1

InChI:

InChI=1/C18H15ClFN3S/c1-2-10-23-17(14-6-8-16(20)9-7-14)21-22-18(23)24-12-13-4-3-5-15(19)11-13/h2-9,11H,1,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1226 kcal/mol

Physical Properties
Molecular Weight: 359.856 g/mol	logS: -7.47959	SlogP: 5.7487	Reactive groups: 0

Topological Properties
Globularity: 0.0451234	Sterimol/B1: 2.26784	Sterimol/B2: 3.53161	Sterimol/B3: 4.64829
Sterimol/B4: 7.81329	Sterimol/L: 18.4589

Surface and Volume Properties
Accessible surface: 606.364	Positive charged surface: 281.293	Negative charged surface: 325.071	Volume: 327.125
Hydrophobic surface: 491.366	Hydrophilic surface: 114.998

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.