MMsINC Database Search


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MMsINC code: MMs00078499

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O3S/c1-15-7-9-17(10-8-15)24(22,23)20-13-11-19(12-14-20)18(21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6596 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.75568	SlogP: 2.14172	Reactive groups: 0

Topological Properties
Globularity: 0.0961331	Sterimol/B1: 2.54761	Sterimol/B2: 3.18318	Sterimol/B3: 5.48122
Sterimol/B4: 6.36747	Sterimol/L: 16.9788

Surface and Volume Properties
Accessible surface: 578.571	Positive charged surface: 339.839	Negative charged surface: 238.732	Volume: 320.75
Hydrophobic surface: 491.812	Hydrophilic surface: 86.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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.