MMsINC Database Search


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MMsINC code: MMs00907897

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(C(CC)C(=O)NCc1occc1)c1ncccc1C(OC(C)C)=O

InChI:

InChI=1/C18H22N2O4S/c1-4-15(16(21)20-11-13-7-6-10-23-13)25-17-14(8-5-9-19-17)18(22)24-12(2)3/h5-10,12,15H,4,11H2,1-3H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2685 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.71657	SlogP: 3.6933	Reactive groups: 0

Topological Properties
Globularity: 0.0673169	Sterimol/B1: 2.5256	Sterimol/B2: 2.5855	Sterimol/B3: 4.91563
Sterimol/B4: 9.21526	Sterimol/L: 18.7506

Surface and Volume Properties
Accessible surface: 655.714	Positive charged surface: 416.765	Negative charged surface: 238.949	Volume: 346.75
Hydrophobic surface: 503.276	Hydrophilic surface: 152.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.