MMsINC Database Search


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MMsINC code: MMs01866270

Type: Neutral
Formula: C₁₈H₁₇ClFN₃S

SMILES:

Clc1cccc(F)c1CSc1nnc(n1CC)-c1ccc(cc1)C

InChI:

InChI=1/C18H17ClFN3S/c1-3-23-17(13-9-7-12(2)8-10-13)21-22-18(23)24-11-14-15(19)5-4-6-16(14)20/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6242 kcal/mol

Physical Properties
Molecular Weight: 361.872 g/mol	logS: -7.78449	SlogP: 5.89102	Reactive groups: 0

Topological Properties
Globularity: 0.0373407	Sterimol/B1: 2.43526	Sterimol/B2: 3.61933	Sterimol/B3: 4.38782
Sterimol/B4: 6.7568	Sterimol/L: 19.0923

Surface and Volume Properties
Accessible surface: 600.55	Positive charged surface: 305.12	Negative charged surface: 295.43	Volume: 327.75
Hydrophobic surface: 519.793	Hydrophilic surface: 80.757

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.