MMsINC Database Search


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MMsINC code: MMs02763734

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

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

InChI:

InChI=1/C16H15ClN2O2S/c1-10(22-12-8-6-11(17)7-9-12)16(21)19-14-5-3-2-4-13(14)15(18)20/h2-10H,1H3,(H2,18,20)(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5491 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.71633	SlogP: 3.5582	Reactive groups: 0

Topological Properties
Globularity: 0.225254	Sterimol/B1: 2.07481	Sterimol/B2: 2.94821	Sterimol/B3: 5.95546
Sterimol/B4: 9.67285	Sterimol/L: 13.3331

Surface and Volume Properties
Accessible surface: 544.739	Positive charged surface: 265.118	Negative charged surface: 279.621	Volume: 295.75
Hydrophobic surface: 390.145	Hydrophilic surface: 154.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.