MMsINC Database Search


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MMsINC code: MMs03121939

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H16N2O4S/c1-10(16(21)23-3)19-15(20)14(24-17(19)22)8-11-9-18(2)13-7-5-4-6-12(11)13/h4-10H,1-3H3/b14-8+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0537 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.90396	SlogP: 3.1353	Reactive groups: 0

Topological Properties
Globularity: 0.127979	Sterimol/B1: 3.30123	Sterimol/B2: 3.54851	Sterimol/B3: 5.77186
Sterimol/B4: 5.83004	Sterimol/L: 15.845

Surface and Volume Properties
Accessible surface: 575.78	Positive charged surface: 349.209	Negative charged surface: 221.444	Volume: 310.875
Hydrophobic surface: 426.882	Hydrophilic surface: 148.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.