MMsINC Database Search


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MMsINC code: MMs00687745

Type: Neutral
Formula: C₁₆H₉ClN₂O₄S₂

SMILES:

Clc1cc(N2C(=O)/C(/SC2=S)=C\c2cc([N+](=O)[O-])c(O)cc2)ccc1

InChI:

InChI=1/C16H9ClN2O4S2/c17-10-2-1-3-11(8-10)18-15(21)14(25-16(18)24)7-9-4-5-13(20)12(6-9)19(22)23/h1-8,20H/b14-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.409 kcal/mol

Physical Properties
Molecular Weight: 392.843 g/mol	logS: -7.22438	SlogP: 4.3596	Reactive groups: 0

Topological Properties
Globularity: 0.0532457	Sterimol/B1: 2.61144	Sterimol/B2: 4.35444	Sterimol/B3: 5.08685
Sterimol/B4: 6.01083	Sterimol/L: 17.0441

Surface and Volume Properties
Accessible surface: 574.006	Positive charged surface: 204.607	Negative charged surface: 369.399	Volume: 309.75
Hydrophobic surface: 335.968	Hydrophilic surface: 238.038

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.