MMsINC Database Search


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MMsINC code: MMs00852855

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C18H20N2O3S/c1-3-14-6-4-5-7-17(14)19-24(22,23)16-8-9-18-15(12-16)10-11-20(18)13(2)21/h4-9,12,19H,3,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6945 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.00974	SlogP: 2.95874	Reactive groups: 0

Topological Properties
Globularity: 0.217427	Sterimol/B1: 2.5298	Sterimol/B2: 2.75281	Sterimol/B3: 6.70215
Sterimol/B4: 7.25989	Sterimol/L: 13.6848

Surface and Volume Properties
Accessible surface: 550.876	Positive charged surface: 326.522	Negative charged surface: 224.353	Volume: 318.25
Hydrophobic surface: 422.884	Hydrophilic surface: 127.992

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.