MMsINC Database Search


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MMsINC code: MMs00622835

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)C(NC(=O)c2sccc2)C(C)C)cc1

InChI:

InChI=1/C16H17ClN2O2S/c1-10(2)14(19-15(20)13-4-3-9-22-13)16(21)18-12-7-5-11(17)6-8-12/h3-10,14H,1-2H3,(H,18,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8463 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -4.79915	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.111266	Sterimol/B1: 2.09963	Sterimol/B2: 3.23934	Sterimol/B3: 5.62663
Sterimol/B4: 6.87938	Sterimol/L: 17.5273

Surface and Volume Properties
Accessible surface: 572.064	Positive charged surface: 266.736	Negative charged surface: 305.328	Volume: 302.25
Hydrophobic surface: 476.153	Hydrophilic surface: 95.911

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.