MMsINC Database Search


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MMsINC code: MMs03099190

Type: Neutral
Formula: C₁₈H₂₄N₂O₅S

SMILES:

S1CC(NC(OC(C)(C)C)=O)C(=O)N(c2c1cccc2)CC(OCC)=O

InChI:

InChI=1/C18H24N2O5S/c1-5-24-15(21)10-20-13-8-6-7-9-14(13)26-11-12(16(20)22)19-17(23)25-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3,(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.229 kcal/mol

Physical Properties
Molecular Weight: 380.465 g/mol	logS: -4.61762	SlogP: 2.5817	Reactive groups: 1

Topological Properties
Globularity: 0.181808	Sterimol/B1: 2.89834	Sterimol/B2: 4.69195	Sterimol/B3: 4.87792
Sterimol/B4: 7.11288	Sterimol/L: 16.6713

Surface and Volume Properties
Accessible surface: 608.999	Positive charged surface: 405.736	Negative charged surface: 203.263	Volume: 348.75
Hydrophobic surface: 429.112	Hydrophilic surface: 179.887

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.