MMsINC Database Search


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MMsINC code: MMs02272432

Type: Neutral
Formula: C₁₆H₁₆ClNO₃S₂

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OCCSC)=O

InChI:

InChI=1/C16H16ClNO3S2/c1-10-12(5-6-20-10)15(22)18-11-3-4-14(17)13(9-11)16(19)21-7-8-23-2/h3-6,9H,7-8H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.026 kcal/mol

Physical Properties
Molecular Weight: 369.893 g/mol	logS: -6.60977	SlogP: 4.54882	Reactive groups: 0

Topological Properties
Globularity: 0.0558194	Sterimol/B1: 2.23587	Sterimol/B2: 2.25231	Sterimol/B3: 4.60531
Sterimol/B4: 10.3247	Sterimol/L: 16.0082

Surface and Volume Properties
Accessible surface: 617.61	Positive charged surface: 302.034	Negative charged surface: 315.576	Volume: 323.75
Hydrophobic surface: 487.211	Hydrophilic surface: 130.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.