MMsINC Database Search


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MMsINC code: MMs01894293

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC)-c1cc(Cl)ccc1

InChI:

InChI=1/C17H14Cl3N3S/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)=62.7139 kcal/mol

Physical Properties
Molecular Weight: 398.745 g/mol	logS: -8.48417	SlogP: 6.7503	Reactive groups: 0

Topological Properties
Globularity: 0.047035	Sterimol/B1: 2.43331	Sterimol/B2: 4.38484	Sterimol/B3: 4.49373
Sterimol/B4: 6.79137	Sterimol/L: 18.1735

Surface and Volume Properties
Accessible surface: 608.036	Positive charged surface: 247.686	Negative charged surface: 360.349	Volume: 339
Hydrophobic surface: 528.784	Hydrophilic surface: 79.252

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.