MMsINC Database Search


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MMsINC code: MMs00690341

Type: Neutral
Formula: C₁₆H₁₀ClNO₂S₂

SMILES:

Clc1cc(N2C(=O)/C(/SC2=S)=C/c2cc(O)ccc2)ccc1

InChI:

InChI=1/C16H10ClNO2S2/c17-11-4-2-5-12(9-11)18-15(20)14(22-16(18)21)8-10-3-1-6-13(19)7-10/h1-9,19H/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.813 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -6.43415	SlogP: 4.4514	Reactive groups: 0

Topological Properties
Globularity: 0.0513995	Sterimol/B1: 2.98243	Sterimol/B2: 3.27364	Sterimol/B3: 4.97949
Sterimol/B4: 6.43845	Sterimol/L: 16.439

Surface and Volume Properties
Accessible surface: 547.247	Positive charged surface: 217.362	Negative charged surface: 329.885	Volume: 291.125
Hydrophobic surface: 371.179	Hydrophilic surface: 176.068

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.