MMsINC Database Search


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MMsINC code: MMs01636278

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S₂

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C18H21N3O4S2/c1-25-16-7-3-2-6-15(16)20-17(22)13-26-18-9-8-14(12-19-18)27(23,24)21-10-4-5-11-21/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5998 kcal/mol

Physical Properties
Molecular Weight: 407.515 g/mol	logS: -3.97215	SlogP: 2.6055	Reactive groups: 0

Topological Properties
Globularity: 0.0327207	Sterimol/B1: 2.43842	Sterimol/B2: 4.05584	Sterimol/B3: 4.36481
Sterimol/B4: 8.00924	Sterimol/L: 19.7096

Surface and Volume Properties
Accessible surface: 674.376	Positive charged surface: 450.642	Negative charged surface: 223.734	Volume: 361.625
Hydrophobic surface: 523	Hydrophilic surface: 151.376

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.