MMsINC Database Search


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MMsINC code: MMs01868754

Type: Neutral
Formula: C₁₈H₁₄Cl₃N₃S

SMILES:

Clc1cc(ccc1Cl)CSc1nnc(n1CC=C)-c1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4919 kcal/mol

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

Topological Properties
Globularity: 0.0447178	Sterimol/B1: 2.26247	Sterimol/B2: 3.51352	Sterimol/B3: 4.67515
Sterimol/B4: 7.8272	Sterimol/L: 19.3599

Surface and Volume Properties
Accessible surface: 646.85	Positive charged surface: 257.983	Negative charged surface: 388.867	Volume: 352.125
Hydrophobic surface: 533.045	Hydrophilic surface: 113.805

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.