MMsINC Database Search


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MMsINC code: MMs01649251

Type: Neutral
Formula: C₁₇H₂₂N₂O₇S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)CNC(=O)c2ccccc2OC)C)CC1

InChI:

InChI=1/C17H22N2O7S/c1-19(12-7-8-27(23,24)11-12)15(20)10-26-16(21)9-18-17(22)13-5-3-4-6-14(13)25-2/h3-6,12H,7-11H2,1-2H3,(H,18,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5628 kcal/mol

Physical Properties
Molecular Weight: 398.436 g/mol	logS: -2.51792	SlogP: -0.3863	Reactive groups: 1

Topological Properties
Globularity: 0.0183672	Sterimol/B1: 3.22156	Sterimol/B2: 3.58411	Sterimol/B3: 3.64049
Sterimol/B4: 6.57517	Sterimol/L: 21.0978

Surface and Volume Properties
Accessible surface: 665.833	Positive charged surface: 426.793	Negative charged surface: 239.04	Volume: 348.25
Hydrophobic surface: 466.535	Hydrophilic surface: 199.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.