MMsINC Database Search


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MMsINC code: MMs01324087

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C21H16N2O4S/c24-20(22-12-14-5-3-9-26-14)13-27-21(25)16-11-18(19-8-4-10-28-19)23-17-7-2-1-6-15(16)17/h1-11H,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4586 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -6.06492	SlogP: 4.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0134135	Sterimol/B1: 2.54961	Sterimol/B2: 3.08406	Sterimol/B3: 3.47496
Sterimol/B4: 11.4272	Sterimol/L: 18.7347

Surface and Volume Properties
Accessible surface: 673.999	Positive charged surface: 337.395	Negative charged surface: 331.069	Volume: 351
Hydrophobic surface: 553.682	Hydrophilic surface: 120.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.