MMsINC Database Search


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MMsINC code: MMs01623079

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1cc(NC(=O)CSCc2cc(ccc2)C)ccc1

InChI:

InChI=1/C16H16ClNOS/c1-12-4-2-5-13(8-12)10-20-11-16(19)18-15-7-3-6-14(17)9-15/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3884 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.55496	SlogP: 4.78672	Reactive groups: 0

Topological Properties
Globularity: 0.0477253	Sterimol/B1: 2.58209	Sterimol/B2: 2.61573	Sterimol/B3: 4.80815
Sterimol/B4: 5.57605	Sterimol/L: 18.418

Surface and Volume Properties
Accessible surface: 567.521	Positive charged surface: 299.155	Negative charged surface: 268.365	Volume: 289
Hydrophobic surface: 493.249	Hydrophilic surface: 74.272

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