MMsINC Database Search


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MMsINC code: MMs00675516

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄S₂

SMILES:

Clc1cc(\C=C/2\SC(=S)N(CC=C)C\2=O)c(OCc2ccc([N+](=O)[O-])cc2)
cc1

InChI:

InChI=1/C20H15ClN2O4S2/c1-2-9-22-19(24)18(29-20(22)28)11-14-10-15(21)5-8-17(14)27-12-13-3-6-16(7-4-13)23(25)26/h2-8,10-11H,1,9,12H2/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.926 kcal/mol

Physical Properties
Molecular Weight: 446.935 g/mol	logS: -8.07698	SlogP: 5.4808	Reactive groups: 0

Topological Properties
Globularity: 0.0519961	Sterimol/B1: 2.81759	Sterimol/B2: 3.13245	Sterimol/B3: 4.44895
Sterimol/B4: 10.8783	Sterimol/L: 17.136

Surface and Volume Properties
Accessible surface: 691.458	Positive charged surface: 275.751	Negative charged surface: 415.706	Volume: 379.375
Hydrophobic surface: 427.021	Hydrophilic surface: 264.437

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

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Ions/Tautomers related molecules: no related molecules available.