MMsINC Database Search


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MMsINC code: MMs01954068

Type: Neutral
Formula: C₁₈H₁₄Cl₃N₃S

SMILES:

Clc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)n1CC=C

InChI:

InChI=1/C18H14Cl3N3S/c1-2-10-24-17(12-6-3-4-7-14(12)19)22-23-18(24)25-11-13-15(20)8-5-9-16(13)21/h2-9H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2753 kcal/mol

Physical Properties
Molecular Weight: 410.756 g/mol	logS: -8.65319	SlogP: 6.9164	Reactive groups: 0

Topological Properties
Globularity: 0.0823153	Sterimol/B1: 2.20035	Sterimol/B2: 4.36353	Sterimol/B3: 4.66022
Sterimol/B4: 7.28771	Sterimol/L: 18.1754

Surface and Volume Properties
Accessible surface: 630.882	Positive charged surface: 252.262	Negative charged surface: 378.619	Volume: 351.125
Hydrophobic surface: 521.31	Hydrophilic surface: 109.572

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.