MMsINC Database Search


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MMsINC code: MMs00246263

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H21N3O4S/c1-25-16-7-6-15(18(22)20-13-14-5-4-8-19-12-14)11-17(16)26(23,24)21-9-2-3-10-21/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3312 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.55709	SlogP: 2.0711	Reactive groups: 0

Topological Properties
Globularity: 0.0807796	Sterimol/B1: 2.05761	Sterimol/B2: 4.31698	Sterimol/B3: 4.37882
Sterimol/B4: 7.50759	Sterimol/L: 18.1748

Surface and Volume Properties
Accessible surface: 628.523	Positive charged surface: 436.161	Negative charged surface: 192.362	Volume: 339.875
Hydrophobic surface: 507.598	Hydrophilic surface: 120.925

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.