MMsINC Database Search


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MMsINC code: MMs01636208

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)NNC(=O)CSc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0562 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.526	SlogP: 3.20172	Reactive groups: 0

Topological Properties
Globularity: 0.00334791	Sterimol/B1: 1.969	Sterimol/B2: 2.3792	Sterimol/B3: 2.51234
Sterimol/B4: 7.25014	Sterimol/L: 18.8254

Surface and Volume Properties
Accessible surface: 573.306	Positive charged surface: 281.308	Negative charged surface: 291.997	Volume: 300.125
Hydrophobic surface: 459.698	Hydrophilic surface: 113.608

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.