MMsINC Database Search


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MMsINC code: MMs03227289

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S1(=O)(=O)CC(NC(=O)COC(=O)c2c(noc2C)-c2ccccc2)CC1

InChI:

InChI=1/C17H18N2O6S/c1-11-15(16(19-25-11)12-5-3-2-4-6-12)17(21)24-9-14(20)18-13-7-8-26(22,23)10-13/h2-6,13H,7-10H2,1H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5052 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -3.75588	SlogP: 1.11012	Reactive groups: 0

Topological Properties
Globularity: 0.0458736	Sterimol/B1: 2.21436	Sterimol/B2: 3.81305	Sterimol/B3: 4.10155
Sterimol/B4: 10.3119	Sterimol/L: 16.472

Surface and Volume Properties
Accessible surface: 627.781	Positive charged surface: 325.406	Negative charged surface: 302.375	Volume: 325.625
Hydrophobic surface: 447.454	Hydrophilic surface: 180.327

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.