MMsINC Database Search


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MMsINC code: MMs01983994

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂S₃

SMILES:

Clc1ccccc1NC(=O)CN1C(=O)/C(/SC1=S)=C\c1sccc1

InChI:

InChI=1/C16H11ClN2O2S3/c17-11-5-1-2-6-12(11)18-14(20)9-19-15(21)13(24-16(19)22)8-10-4-3-7-23-10/h1-8H,9H2,(H,18,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4302 kcal/mol

Physical Properties
Molecular Weight: 394.927 g/mol	logS: -6.77534	SlogP: 4.2414	Reactive groups: 0

Topological Properties
Globularity: 0.068879	Sterimol/B1: 2.41764	Sterimol/B2: 4.31946	Sterimol/B3: 5.1055
Sterimol/B4: 6.18837	Sterimol/L: 17.9

Surface and Volume Properties
Accessible surface: 590.768	Positive charged surface: 228.167	Negative charged surface: 362.601	Volume: 320.625
Hydrophobic surface: 431.964	Hydrophilic surface: 158.804

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.