MMsINC Database Search


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MMsINC code: MMs01732701

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

s1cccc1CNC1CC(=O)N(C1=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H16N2O4S/c1-23-17(22)11-4-6-12(7-5-11)19-15(20)9-14(16(19)21)18-10-13-3-2-8-24-13/h2-8,14,18H,9-10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7332 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.62229	SlogP: 2.2228	Reactive groups: 0

Topological Properties
Globularity: 0.0565868	Sterimol/B1: 3.3115	Sterimol/B2: 3.5226	Sterimol/B3: 3.9619
Sterimol/B4: 6.8827	Sterimol/L: 18.8613

Surface and Volume Properties
Accessible surface: 596.218	Positive charged surface: 343.436	Negative charged surface: 252.782	Volume: 311.5
Hydrophobic surface: 469.485	Hydrophilic surface: 126.733

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.