MMsINC Database Search


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MMsINC code: MMs00574645

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)CCNC(OCC)=O

InChI:

InChI=1/C18H22N2O4S/c1-3-24-18(21)19-14-13-15-9-11-17(12-10-15)25(22,23)20(2)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0641 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.73393	SlogP: 2.80027	Reactive groups: 0

Topological Properties
Globularity: 0.043129	Sterimol/B1: 3.43159	Sterimol/B2: 4.20477	Sterimol/B3: 4.26538
Sterimol/B4: 5.21534	Sterimol/L: 20.2757

Surface and Volume Properties
Accessible surface: 645.012	Positive charged surface: 414.422	Negative charged surface: 230.59	Volume: 341.75
Hydrophobic surface: 503.885	Hydrophilic surface: 141.127

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.