MMsINC Database Search


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MMsINC code: MMs00466930

Type: Neutral
Formula: C₁₈H₂₄N₂O₅S

SMILES:

S1C2N(C(C(=O)NCCOC)C1(C)C)C(=O)c1c2ccc(OC)c1OC

InChI:

InChI=1/C18H24N2O5S/c1-18(2)14(15(21)19-8-9-23-3)20-16(22)12-10(17(20)26-18)6-7-11(24-4)13(12)25-5/h6-7,14,17H,8-9H2,1-5H3,(H,19,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.293 kcal/mol

Physical Properties
Molecular Weight: 380.465 g/mol	logS: -3.63926	SlogP: 1.9103	Reactive groups: 0

Topological Properties
Globularity: 0.0813108	Sterimol/B1: 2.48281	Sterimol/B2: 4.00233	Sterimol/B3: 4.21043
Sterimol/B4: 7.28439	Sterimol/L: 19.3427

Surface and Volume Properties
Accessible surface: 634.997	Positive charged surface: 485.065	Negative charged surface: 149.932	Volume: 350.625
Hydrophobic surface: 499.435	Hydrophilic surface: 135.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.