MMsINC Database Search


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MMsINC code: MMs00497005

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4878 kcal/mol

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

Topological Properties
Globularity: 0.0931957	Sterimol/B1: 3.10367	Sterimol/B2: 4.02929	Sterimol/B3: 4.43475
Sterimol/B4: 6.88272	Sterimol/L: 16.674

Surface and Volume Properties
Accessible surface: 580.282	Positive charged surface: 338.069	Negative charged surface: 242.213	Volume: 319.75
Hydrophobic surface: 494.842	Hydrophilic surface: 85.44

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.