MMsINC Database Search


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MMsINC code: MMs00216881

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)NCc1cccnc1)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C18H23N3O4S/c1-4-25-17-9-7-16(8-10-17)21(26(3,23)24)14(2)18(22)20-13-15-6-5-11-19-12-15/h5-12,14H,4,13H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1818 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.68557	SlogP: 2.2176	Reactive groups: 0

Topological Properties
Globularity: 0.0926205	Sterimol/B1: 2.12072	Sterimol/B2: 3.80161	Sterimol/B3: 4.09346
Sterimol/B4: 9.881	Sterimol/L: 18.7546

Surface and Volume Properties
Accessible surface: 645.103	Positive charged surface: 422.043	Negative charged surface: 223.061	Volume: 351.25
Hydrophobic surface: 493.321	Hydrophilic surface: 151.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.