MMsINC Database Search


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MMsINC code: MMs00776922

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H16N2O4S/c1-3-19-16(21)14(24-17(19)22)8-11-9-18(10-15(20)23-2)13-7-5-4-6-12(11)13/h4-9H,3,10H2,1-2H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3144 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.90396	SlogP: 3.1369	Reactive groups: 1

Topological Properties
Globularity: 0.0904811	Sterimol/B1: 2.86977	Sterimol/B2: 3.93414	Sterimol/B3: 4.71539
Sterimol/B4: 8.4392	Sterimol/L: 14.5725

Surface and Volume Properties
Accessible surface: 582.465	Positive charged surface: 346.587	Negative charged surface: 230.375	Volume: 309
Hydrophobic surface: 412.457	Hydrophilic surface: 170.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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.