MMsINC Database Search


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MMsINC code: MMs03121213

Type: Neutral
Formula: C₁₇H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)COc2cc3CCCc3cc2)CC1

InChI:

InChI=1/C17H21NO6S/c19-16(18-14-6-7-25(21,22)11-14)9-24-17(20)10-23-15-5-4-12-2-1-3-13(12)8-15/h4-5,8,14H,1-3,6-7,9-11H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7172 kcal/mol

Physical Properties
Molecular Weight: 367.422 g/mol	logS: -3.8388	SlogP: 0.40054	Reactive groups: 1

Topological Properties
Globularity: 0.0176293	Sterimol/B1: 3.10091	Sterimol/B2: 3.17976	Sterimol/B3: 3.92642
Sterimol/B4: 4.76289	Sterimol/L: 21.6349

Surface and Volume Properties
Accessible surface: 644.421	Positive charged surface: 403.514	Negative charged surface: 240.907	Volume: 323.875
Hydrophobic surface: 469.689	Hydrophilic surface: 174.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.