MMsINC Database Search


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MMsINC code: MMs02002730

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)c(OC)cc1

InChI:

InChI=1/C18H15Cl2N3O2S/c1-25-16-7-4-13(20)10-15(16)22-17(24)11-26-18-21-8-9-23(18)14-5-2-12(19)3-6-14/h2-10H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.304 kcal/mol

Physical Properties
Molecular Weight: 408.309 g/mol	logS: -6.8455	SlogP: 4.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0277914	Sterimol/B1: 2.6741	Sterimol/B2: 3.73212	Sterimol/B3: 3.99651
Sterimol/B4: 8.1181	Sterimol/L: 17.5627

Surface and Volume Properties
Accessible surface: 656.732	Positive charged surface: 348.823	Negative charged surface: 307.909	Volume: 350.875
Hydrophobic surface: 553.935	Hydrophilic surface: 102.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.