MMsINC Database Search


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MMsINC code: MMs01952010

Type: Neutral
Formula: C₁₇H₁₄ClF₂N₃S

SMILES:

Clc1cc(ccc1)-c1nnc(SCc2c(F)cccc2F)n1CC

InChI:

InChI=1/C17H14ClF2N3S/c1-2-23-16(11-5-3-6-12(18)9-11)21-22-17(23)24-10-13-14(19)7-4-8-15(13)20/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4985 kcal/mol

Physical Properties
Molecular Weight: 365.835 g/mol	logS: -7.60555	SlogP: 5.7217	Reactive groups: 0

Topological Properties
Globularity: 0.0431434	Sterimol/B1: 2.44608	Sterimol/B2: 3.5764	Sterimol/B3: 3.77665
Sterimol/B4: 6.79534	Sterimol/L: 18.175

Surface and Volume Properties
Accessible surface: 580.463	Positive charged surface: 268.203	Negative charged surface: 312.26	Volume: 314.625
Hydrophobic surface: 497.922	Hydrophilic surface: 82.541

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.