MMsINC Database Search


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MMsINC code: MMs01465348

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

InChI=1/C18H16N2O4S/c1-2-23-14-6-4-13(5-7-14)20-17(21)10-24-18(22)12-3-8-15-16(9-12)25-11-19-15/h3-9,11H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7121 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.82574	SlogP: 3.4905	Reactive groups: 0

Topological Properties
Globularity: 0.00986402	Sterimol/B1: 2.67609	Sterimol/B2: 2.99323	Sterimol/B3: 3.13183
Sterimol/B4: 5.60582	Sterimol/L: 22.3937

Surface and Volume Properties
Accessible surface: 631.727	Positive charged surface: 382.824	Negative charged surface: 248.902	Volume: 320.25
Hydrophobic surface: 458.775	Hydrophilic surface: 172.952

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.