MMsINC Database Search


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MMsINC code: MMs01465999

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCC)=O

InChI:

InChI=1/C18H20N2O5S/c1-3-19-17(21)13-25-18(22)14-9-11-16(12-10-14)26(23,24)20(2)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8523 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.00381	SlogP: 1.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0473089	Sterimol/B1: 3.30708	Sterimol/B2: 4.13858	Sterimol/B3: 4.67823
Sterimol/B4: 4.72495	Sterimol/L: 20.6986

Surface and Volume Properties
Accessible surface: 651.111	Positive charged surface: 405.196	Negative charged surface: 245.915	Volume: 342.625
Hydrophobic surface: 488.181	Hydrophilic surface: 162.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.