MMsINC Database Search


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MMsINC code: MMs01523661

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCCCC

InChI:

InChI=1/C15H24N2O3S/c1-4-7-11-16-15(18)13-9-8-10-14(12-13)21(19,20)17(5-2)6-3/h8-10,12H,4-7,11H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4808 kcal/mol

Physical Properties
Molecular Weight: 312.434 g/mol	logS: -3.14319	SlogP: 2.247	Reactive groups: 0

Topological Properties
Globularity: 0.0521161	Sterimol/B1: 3.28244	Sterimol/B2: 4.59215	Sterimol/B3: 4.96772
Sterimol/B4: 5.2499	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 578.766	Positive charged surface: 378.362	Negative charged surface: 200.404	Volume: 307
Hydrophobic surface: 417.655	Hydrophilic surface: 161.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.