MMsINC Database Search


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MMsINC code: MMs01143438

Type: Neutral
Formula: C₁₆H₁₄ClNOS

SMILES:

Clc1cc(ccc1)C1SCCN1C(=O)c1ccccc1

InChI:

InChI=1/C16H14ClNOS/c17-14-8-4-7-13(11-14)16-18(9-10-20-16)15(19)12-5-2-1-3-6-12/h1-8,11,16H,9-10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1255 kcal/mol

Physical Properties
Molecular Weight: 303.813 g/mol	logS: -4.94866	SlogP: 4.3233	Reactive groups: 0

Topological Properties
Globularity: 0.176779	Sterimol/B1: 3.31441	Sterimol/B2: 4.17704	Sterimol/B3: 4.5026
Sterimol/B4: 6.51879	Sterimol/L: 13.8001

Surface and Volume Properties
Accessible surface: 514.359	Positive charged surface: 248.357	Negative charged surface: 266.002	Volume: 277.625
Hydrophobic surface: 446.95	Hydrophilic surface: 67.409

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.