MMsINC Database Search


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MMsINC code: MMs02720035

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

s1c(C)c(-c2ccccc2)c(C(OC)=O)c1NC(=O)c1noc(c1)C

InChI:

InChI=1/C18H16N2O4S/c1-10-9-13(20-24-10)16(21)19-17-15(18(22)23-3)14(11(2)25-17)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8995 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.55404	SlogP: 4.05884	Reactive groups: 0

Topological Properties
Globularity: 0.0338452	Sterimol/B1: 3.27694	Sterimol/B2: 3.32355	Sterimol/B3: 5.48289
Sterimol/B4: 5.80636	Sterimol/L: 18.191

Surface and Volume Properties
Accessible surface: 603.465	Positive charged surface: 336.551	Negative charged surface: 266.914	Volume: 320.5
Hydrophobic surface: 506.035	Hydrophilic surface: 97.43

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.