MMsINC Database Search


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MMsINC code: MMs01641295

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H22N2O4S/c1-3-18(16(20)6-9-23-2)11-15(19)17-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9348 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -3.10416	SlogP: 1.9979	Reactive groups: 0

Topological Properties
Globularity: 0.0385366	Sterimol/B1: 2.09461	Sterimol/B2: 2.58591	Sterimol/B3: 4.21638
Sterimol/B4: 8.52226	Sterimol/L: 19.1751

Surface and Volume Properties
Accessible surface: 612.915	Positive charged surface: 422.245	Negative charged surface: 190.67	Volume: 317.25
Hydrophobic surface: 466.028	Hydrophilic surface: 146.887

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.