MMsINC Database Search


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MMsINC code: MMs02951151

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc2OCCOc2cc1)c1ccccc1)N(C)C

InChI:

InChI=1/C18H21N3O5S/c1-20(2)27(23,24)21(15-6-4-3-5-7-15)13-18(22)19-14-8-9-16-17(12-14)26-11-10-25-16/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4123 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -3.31734	SlogP: 1.7093	Reactive groups: 0

Topological Properties
Globularity: 0.0593395	Sterimol/B1: 3.30293	Sterimol/B2: 3.99308	Sterimol/B3: 4.53545
Sterimol/B4: 7.83464	Sterimol/L: 17.3311

Surface and Volume Properties
Accessible surface: 626.454	Positive charged surface: 446.195	Negative charged surface: 180.259	Volume: 348.375
Hydrophobic surface: 527.057	Hydrophilic surface: 99.397

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.