MMsINC Database Search


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MMsINC code: MMs03512703

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₂S

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N

InChI:

InChI=1/C18H17Cl2N3O2S/c1-4-23(5-2)18(25)15-10(3)11(9-21)17(26-15)22-16(24)14-12(19)7-6-8-13(14)20/h6-8H,4-5H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.784 kcal/mol

Physical Properties
Molecular Weight: 410.325 g/mol	logS: -6.14734	SlogP: 4.9693	Reactive groups: 0

Topological Properties
Globularity: 0.0751457	Sterimol/B1: 2.95543	Sterimol/B2: 3.70771	Sterimol/B3: 5.80067
Sterimol/B4: 7.80387	Sterimol/L: 17.4554

Surface and Volume Properties
Accessible surface: 634.655	Positive charged surface: 314.02	Negative charged surface: 320.636	Volume: 351.375
Hydrophobic surface: 484.594	Hydrophilic surface: 150.061

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.