MMsINC Database Search


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MMsINC code: MMs00644347

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂OS

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)c1ccc(Cl)cc1)cc(cc2)C

InChI:

InChI=1/C20H18Cl2N2OS/c1-13-2-7-16-17(12-13)26-19(18(16)22)20(25)24-10-8-23(9-11-24)15-5-3-14(21)4-6-15/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.561 kcal/mol

Physical Properties
Molecular Weight: 405.349 g/mol	logS: -6.89146	SlogP: 5.47892	Reactive groups: 0

Topological Properties
Globularity: 0.0693209	Sterimol/B1: 3.15755	Sterimol/B2: 3.69663	Sterimol/B3: 4.28591
Sterimol/B4: 7.11414	Sterimol/L: 18.8061

Surface and Volume Properties
Accessible surface: 631.68	Positive charged surface: 310.946	Negative charged surface: 315.147	Volume: 356.75
Hydrophobic surface: 591.55	Hydrophilic surface: 40.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.