MMsINC Database Search


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MMsINC code: MMs03808524

Type: Neutral
Formula: C₁₆H₁₂ClNOS

SMILES:

Clc1ccc(cc1)C12SCCN1C(=O)c1c2cccc1

InChI:

InChI=1/C16H12ClNOS/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(19)18(16)9-10-20-16/h1-8H,9-10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4186 kcal/mol

Physical Properties
Molecular Weight: 301.797 g/mol	logS: -5.24629	SlogP: 4.0552	Reactive groups: 0

Topological Properties
Globularity: 0.302232	Sterimol/B1: 3.59725	Sterimol/B2: 3.81252	Sterimol/B3: 4.53787
Sterimol/B4: 6.54433	Sterimol/L: 12.9624

Surface and Volume Properties
Accessible surface: 487.506	Positive charged surface: 236.154	Negative charged surface: 251.352	Volume: 267.25
Hydrophobic surface: 418.238	Hydrophilic surface: 69.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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.