MMsINC Database Search


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MMsINC code: MMs01222554

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1ccc(SC(C(=O)Nc2ccccc2C)C)cc1

InChI:

InChI=1/C16H16ClNOS/c1-11-5-3-4-6-15(11)18-16(19)12(2)20-14-9-7-13(17)8-10-14/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7116 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.62468	SlogP: 4.76772	Reactive groups: 0

Topological Properties
Globularity: 0.107369	Sterimol/B1: 2.54217	Sterimol/B2: 4.47961	Sterimol/B3: 4.87776
Sterimol/B4: 6.27458	Sterimol/L: 13.9928

Surface and Volume Properties
Accessible surface: 525.747	Positive charged surface: 255.321	Negative charged surface: 270.426	Volume: 288.125
Hydrophobic surface: 453.955	Hydrophilic surface: 71.792

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.