MMsINC Database Search


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MMsINC code: MMs00444613

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)NC(C)(C)C

InChI:

InChI=1/C15H24N2O3S2/c1-11-6-5-7-17(9-11)22(19,20)12-8-13(21-10-12)14(18)16-15(2,3)4/h8,10-11H,5-7,9H2,1-4H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7263 kcal/mol

Physical Properties
Molecular Weight: 344.5 g/mol	logS: -3.18879	SlogP: 2.697	Reactive groups: 0

Topological Properties
Globularity: 0.0600026	Sterimol/B1: 1.9868	Sterimol/B2: 3.63319	Sterimol/B3: 4.22328
Sterimol/B4: 7.67904	Sterimol/L: 16.5803

Surface and Volume Properties
Accessible surface: 580.802	Positive charged surface: 355.87	Negative charged surface: 224.932	Volume: 316.75
Hydrophobic surface: 428.766	Hydrophilic surface: 152.036

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