MMsINC Database Search


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MMsINC code: MMs02075245

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1cc2CCC(=O)N3CCc(c1)c23

InChI:

InChI=1/C19H18N2O5S/c1-26-19(23)12-2-5-15(6-3-12)20-27(24,25)16-10-13-4-7-17(22)21-9-8-14(11-16)18(13)21/h2-3,5-6,10-11,20H,4,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6424 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -3.77421	SlogP: 2.10924	Reactive groups: 0

Topological Properties
Globularity: 0.145875	Sterimol/B1: 3.08106	Sterimol/B2: 3.79418	Sterimol/B3: 4.77769
Sterimol/B4: 8.33824	Sterimol/L: 15.6447

Surface and Volume Properties
Accessible surface: 602.73	Positive charged surface: 391.268	Negative charged surface: 211.462	Volume: 336.375
Hydrophobic surface: 439.138	Hydrophilic surface: 163.592

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.