MMsINC Database Search


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MMsINC code: MMs00907898

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2036 kcal/mol

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

Topological Properties
Globularity: 0.0631508	Sterimol/B1: 2.45088	Sterimol/B2: 2.52728	Sterimol/B3: 5.08223
Sterimol/B4: 9.34969	Sterimol/L: 19.1354

Surface and Volume Properties
Accessible surface: 651.21	Positive charged surface: 409.438	Negative charged surface: 241.772	Volume: 344.375
Hydrophobic surface: 498.164	Hydrophilic surface: 153.046

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.