MMsINC Database Search


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MMsINC code: MMs00127114

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1ccccc1NC(=O)C(SCc1ccccc1)C

InChI:

InChI=1/C16H16ClNOS/c1-12(20-11-13-7-3-2-4-8-13)16(19)18-15-10-6-5-9-14(15)17/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0439 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.40825	SlogP: 4.8668	Reactive groups: 0

Topological Properties
Globularity: 0.081979	Sterimol/B1: 2.09421	Sterimol/B2: 3.96241	Sterimol/B3: 4.98594
Sterimol/B4: 6.46705	Sterimol/L: 17.1278

Surface and Volume Properties
Accessible surface: 564.978	Positive charged surface: 282.373	Negative charged surface: 282.605	Volume: 288.125
Hydrophobic surface: 487.675	Hydrophilic surface: 77.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.