MMsINC Database Search


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MMsINC code: MMs00612460

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S=C1Nc2c(ccc(c2)C(OC)=O)C(=O)N1CC1OCCC1

InChI:

InChI=1/C15H16N2O4S/c1-20-14(19)9-4-5-11-12(7-9)16-15(22)17(13(11)18)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6735 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -4.14362	SlogP: 1.8048	Reactive groups: 0

Topological Properties
Globularity: 0.0446024	Sterimol/B1: 3.25429	Sterimol/B2: 3.52566	Sterimol/B3: 3.78272
Sterimol/B4: 6.32874	Sterimol/L: 17.0403

Surface and Volume Properties
Accessible surface: 543.733	Positive charged surface: 365.927	Negative charged surface: 177.806	Volume: 287.625
Hydrophobic surface: 389.615	Hydrophilic surface: 154.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.