MMsINC Database Search


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MMsINC code: MMs01304853

Type: Neutral
Formula: C₁₈H₂₁ClN₃O₂S+

SMILES:

Clc1ccccc1NC(=O)C[N+]1(CCN(CC1)C(=O)c1sccc1)C

InChI:

InChI=1/C18H20ClN3O2S/c1-22(13-17(23)20-15-6-3-2-5-14(15)19)10-8-21(9-11-22)18(24)16-7-4-12-25-16/h2-7,12H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.841 kcal/mol

Physical Properties
Molecular Weight: 378.904 g/mol	logS: -3.87876	SlogP: 2.9426	Reactive groups: 0

Topological Properties
Globularity: 0.125204	Sterimol/B1: 2.29167	Sterimol/B2: 4.11287	Sterimol/B3: 4.46918
Sterimol/B4: 8.45671	Sterimol/L: 15.7276

Surface and Volume Properties
Accessible surface: 603.101	Positive charged surface: 343.474	Negative charged surface: 259.627	Volume: 339.5
Hydrophobic surface: 519.908	Hydrophilic surface: 83.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.