MMsINC Database Search


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MMsINC code: MMs02776994

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H21N3O5S/c1-25-16-5-4-15(18(22)20-13-14-3-2-6-19-12-14)11-17(16)27(23,24)21-7-9-26-10-8-21/h2-6,11-12H,7-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8924 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -2.29619	SlogP: 1.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0564961	Sterimol/B1: 2.01803	Sterimol/B2: 4.10335	Sterimol/B3: 4.18314
Sterimol/B4: 7.94807	Sterimol/L: 18.5604

Surface and Volume Properties
Accessible surface: 637.008	Positive charged surface: 454.219	Negative charged surface: 182.789	Volume: 347.625
Hydrophobic surface: 507.032	Hydrophilic surface: 129.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.