MMsINC Database Search


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MMsINC code: MMs00659085

Type: Neutral
Formula: C₁₇H₁₅ClFN₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCc2cc(F)ccc2)n1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1222 kcal/mol

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

Topological Properties
Globularity: 0.0419363	Sterimol/B1: 2.44961	Sterimol/B2: 3.33235	Sterimol/B3: 4.02325
Sterimol/B4: 6.79824	Sterimol/L: 18.173

Surface and Volume Properties
Accessible surface: 578.396	Positive charged surface: 278.942	Negative charged surface: 299.453	Volume: 311.625
Hydrophobic surface: 492.39	Hydrophilic surface: 86.006

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.