MMsINC Database Search


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MMsINC code: MMs01299628

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C18H20N2O4S/c21-18(22)16-7-4-8-17(13-16)25(23,24)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5715 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.08247	SlogP: 2.1577	Reactive groups: 0

Topological Properties
Globularity: 0.108326	Sterimol/B1: 3.37104	Sterimol/B2: 3.39568	Sterimol/B3: 5.91969
Sterimol/B4: 5.99198	Sterimol/L: 17.0439

Surface and Volume Properties
Accessible surface: 591.373	Positive charged surface: 354.496	Negative charged surface: 236.877	Volume: 328.125
Hydrophobic surface: 435.753	Hydrophilic surface: 155.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.