MMsINC Database Search


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MMsINC code: MMs02146609

Type: Neutral
Formula: C₁₅H₁₆ClNOS₂

SMILES:

Clc1cc2c(sc(CC(=S)N3CCOCC3)c2C)cc1

InChI:

InChI=1/C15H16ClNOS2/c1-10-12-8-11(16)2-3-13(12)20-14(10)9-15(19)17-4-6-18-7-5-17/h2-3,8H,4-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.288 kcal/mol

Physical Properties
Molecular Weight: 325.884 g/mol	logS: -5.79798	SlogP: 4.06519	Reactive groups: 0

Topological Properties
Globularity: 0.0843467	Sterimol/B1: 2.10947	Sterimol/B2: 3.50605	Sterimol/B3: 3.86662
Sterimol/B4: 6.54595	Sterimol/L: 16.1094

Surface and Volume Properties
Accessible surface: 524.768	Positive charged surface: 287.859	Negative charged surface: 232.471	Volume: 288.5
Hydrophobic surface: 470.521	Hydrophilic surface: 54.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.