MMsINC Database Search


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MMsINC code: MMs01261175

Type: Neutral
Formula: C₂₀H₁₇ClN₂S

SMILES:

Clc1cc(NC(=S)Nc2ccccc2-c2ccccc2)ccc1C

InChI:

InChI=1/C20H17ClN2S/c1-14-11-12-16(13-18(14)21)22-20(24)23-19-10-6-5-9-17(19)15-7-3-2-4-8-15/h2-13H,1H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.805 kcal/mol

Physical Properties
Molecular Weight: 352.889 g/mol	logS: -7.78983	SlogP: 6.12432	Reactive groups: 0

Topological Properties
Globularity: 0.029719	Sterimol/B1: 2.48007	Sterimol/B2: 3.23005	Sterimol/B3: 5.7473
Sterimol/B4: 6.1609	Sterimol/L: 16.1978

Surface and Volume Properties
Accessible surface: 595.698	Positive charged surface: 295.04	Negative charged surface: 296.713	Volume: 335.25
Hydrophobic surface: 529.251	Hydrophilic surface: 66.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.