MMsINC Database Search


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MMsINC code: MMs02758358

Type: Neutral
Formula: C₁₈H₁₆N₂O₆S

SMILES:

S1\C(=C\c2c3c(n(c2)CC(OC)=O)cccc3)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C18H16N2O6S/c1-25-15(21)9-19-8-11(12-5-3-4-6-13(12)19)7-14-17(23)20(18(24)27-14)10-16(22)26-2/h3-8H,9-10H2,1-2H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3575 kcal/mol

Physical Properties
Molecular Weight: 388.4 g/mol	logS: -3.98492	SlogP: 2.29	Reactive groups: 1

Topological Properties
Globularity: 0.0798868	Sterimol/B1: 2.52017	Sterimol/B2: 3.139	Sterimol/B3: 4.3312
Sterimol/B4: 9.95121	Sterimol/L: 14.6491

Surface and Volume Properties
Accessible surface: 640.615	Positive charged surface: 400.165	Negative charged surface: 235.051	Volume: 337.625
Hydrophobic surface: 448.399	Hydrophilic surface: 192.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.