MMsINC Database Search


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MMsINC code: MMs03231841

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O5S/c1-13(21)19-15-8-10-16(11-9-15)26(23,24)20-17(18(22)25-2)12-14-6-4-3-5-7-14/h3-11,17,20H,12H2,1-2H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5476 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.66985	SlogP: 1.70757	Reactive groups: 0

Topological Properties
Globularity: 0.079254	Sterimol/B1: 3.69855	Sterimol/B2: 3.77604	Sterimol/B3: 4.30322
Sterimol/B4: 6.5939	Sterimol/L: 17.9122

Surface and Volume Properties
Accessible surface: 610.155	Positive charged surface: 367.852	Negative charged surface: 242.303	Volume: 338.125
Hydrophobic surface: 475.678	Hydrophilic surface: 134.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.