MMsINC Database Search


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MMsINC code: MMs02883071

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₃S₃

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(Sc3sc4c(n3)cccc4)c(O)cc2)cc1C

InChI:

InChI=1/C20H15ClN2O3S3/c1-12-10-14(7-8-15(12)21)29(25,26)23-13-6-9-17(24)19(11-13)28-20-22-16-4-2-3-5-18(16)27-20/h2-11,23-24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0869 kcal/mol

Physical Properties
Molecular Weight: 463.002 g/mol	logS: -7.71164	SlogP: 5.91572	Reactive groups: 0

Topological Properties
Globularity: 0.14093	Sterimol/B1: 2.2181	Sterimol/B2: 3.06445	Sterimol/B3: 5.10473
Sterimol/B4: 10.4019	Sterimol/L: 15.6246

Surface and Volume Properties
Accessible surface: 636.569	Positive charged surface: 297.801	Negative charged surface: 338.768	Volume: 381.75
Hydrophobic surface: 483.018	Hydrophilic surface: 153.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.