MMsINC Database Search


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MMsINC code: MMs03364554

Type: Neutral
Formula: C₁₉H₂₁ClN₂OS

SMILES:

ClCCSCCCNc1c2cc(OC)ccc2nc2c1cccc2

InChI:

InChI=1/C19H21ClN2OS/c1-23-14-7-8-18-16(13-14)19(21-10-4-11-24-12-9-20)15-5-2-3-6-17(15)22-18/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.955 kcal/mol

Physical Properties
Molecular Weight: 360.909 g/mol	logS: -5.62587	SlogP: 5.1706	Reactive groups: 1

Topological Properties
Globularity: 0.0440248	Sterimol/B1: 2.44941	Sterimol/B2: 3.09778	Sterimol/B3: 3.65726
Sterimol/B4: 12.0697	Sterimol/L: 17.398

Surface and Volume Properties
Accessible surface: 641.677	Positive charged surface: 394.116	Negative charged surface: 238.678	Volume: 344.125
Hydrophobic surface: 481.893	Hydrophilic surface: 159.784

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

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Ions/Tautomers related molecules: no related molecules available.