MMsINC Database Search


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MMsINC code: MMs00878020

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₃

SMILES:

s1cccc1CNC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C15H18N2O3S3/c18-15(16-11-13-3-1-9-21-13)12-5-7-17(8-6-12)23(19,20)14-4-2-10-22-14/h1-4,9-10,12H,5-8,11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9481 kcal/mol

Physical Properties
Molecular Weight: 370.518 g/mol	logS: -3.31945	SlogP: 2.7931	Reactive groups: 0

Topological Properties
Globularity: 0.054112	Sterimol/B1: 2.5943	Sterimol/B2: 2.86202	Sterimol/B3: 4.97003
Sterimol/B4: 5.92134	Sterimol/L: 17.9498

Surface and Volume Properties
Accessible surface: 594.462	Positive charged surface: 305.309	Negative charged surface: 289.152	Volume: 318.375
Hydrophobic surface: 496.17	Hydrophilic surface: 98.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.