MMsINC Database Search


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MMsINC code: MMs00127793

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NCc2sccc2)cc1

InChI:

InChI=1/C16H15ClN2O2S/c17-12-3-5-13(6-4-12)19-10-11(8-15(19)20)16(21)18-9-14-2-1-7-22-14/h1-7,11H,8-10H2,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8378 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -3.74965	SlogP: 3.3372	Reactive groups: 0

Topological Properties
Globularity: 0.0786381	Sterimol/B1: 2.96268	Sterimol/B2: 3.50297	Sterimol/B3: 4.68509
Sterimol/B4: 4.89482	Sterimol/L: 18.7169

Surface and Volume Properties
Accessible surface: 568.164	Positive charged surface: 276.805	Negative charged surface: 291.359	Volume: 298.375
Hydrophobic surface: 489.067	Hydrophilic surface: 79.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.