MMsINC Database Search


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MMsINC code: MMs03707587

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)NNC(=O)c1ccc(cc1)CSC

InChI:

InChI=1/C16H15ClN2O2S/c1-22-10-11-6-8-12(9-7-11)15(20)18-19-16(21)13-4-2-3-5-14(13)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)=91.4505 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.28313	SlogP: 3.5442	Reactive groups: 0

Topological Properties
Globularity: 0.00959427	Sterimol/B1: 2.51113	Sterimol/B2: 3.40964	Sterimol/B3: 4.44623
Sterimol/B4: 4.98061	Sterimol/L: 19.9219

Surface and Volume Properties
Accessible surface: 594.111	Positive charged surface: 286.868	Negative charged surface: 307.243	Volume: 300.875
Hydrophobic surface: 461.145	Hydrophilic surface: 132.966

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.