MMsINC Database Search


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MMsINC code: MMs01440916

Type: Neutral
Formula: C₁₆H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)Cc2ccc(OC)cc2)C)CC1

InChI:

InChI=1/C16H21NO6S/c1-17(13-7-8-24(20,21)11-13)15(18)10-23-16(19)9-12-3-5-14(22-2)6-4-12/h3-6,13H,7-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1096 kcal/mol

Physical Properties
Molecular Weight: 355.411 g/mol	logS: -2.40682	SlogP: 0.42637	Reactive groups: 1

Topological Properties
Globularity: 0.043294	Sterimol/B1: 2.40491	Sterimol/B2: 2.68668	Sterimol/B3: 4.99221
Sterimol/B4: 5.03338	Sterimol/L: 20.3918

Surface and Volume Properties
Accessible surface: 617.974	Positive charged surface: 401.92	Negative charged surface: 216.054	Volume: 316.875
Hydrophobic surface: 463.771	Hydrophilic surface: 154.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.