MMsINC Database Search


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MMsINC code: MMs01953728

Type: Neutral
Formula: C₁₈H₁₄Cl₃N₃S

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1CC=C)-c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0493 kcal/mol

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

Topological Properties
Globularity: 0.0437083	Sterimol/B1: 2.27186	Sterimol/B2: 3.53289	Sterimol/B3: 4.24735
Sterimol/B4: 7.79949	Sterimol/L: 20.5777

Surface and Volume Properties
Accessible surface: 642.203	Positive charged surface: 249.891	Negative charged surface: 392.312	Volume: 350.125
Hydrophobic surface: 530.428	Hydrophilic surface: 111.775

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.