MMsINC Database Search


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MMsINC code: MMs02755760

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S1\C(=C\c2ccc(NC(=O)C)cc2)\C(=O)N(CC(OC(C)C)=O)C1=O

InChI:

InChI=1/C17H18N2O5S/c1-10(2)24-15(21)9-19-16(22)14(25-17(19)23)8-12-4-6-13(7-5-12)18-11(3)20/h4-8,10H,9H2,1-3H3,(H,18,20)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7115 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -4.25671	SlogP: 2.6329	Reactive groups: 1

Topological Properties
Globularity: 0.0319921	Sterimol/B1: 2.35933	Sterimol/B2: 3.76068	Sterimol/B3: 4.96243
Sterimol/B4: 5.27425	Sterimol/L: 20.5885

Surface and Volume Properties
Accessible surface: 617.184	Positive charged surface: 351.394	Negative charged surface: 265.789	Volume: 322.625
Hydrophobic surface: 384.607	Hydrophilic surface: 232.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.