MMsINC Database Search


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MMsINC code: MMs00444432

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)NCC

InChI:

InChI=1/C13H20N2O3S2/c1-3-14-13(16)12-8-11(9-19-12)20(17,18)15-6-4-10(2)5-7-15/h8-10H,3-7H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.709 kcal/mol

Physical Properties
Molecular Weight: 316.446 g/mol	logS: -2.84782	SlogP: 1.9184	Reactive groups: 0

Topological Properties
Globularity: 0.109196	Sterimol/B1: 3.37752	Sterimol/B2: 3.95924	Sterimol/B3: 4.33371
Sterimol/B4: 6.25727	Sterimol/L: 14.9272

Surface and Volume Properties
Accessible surface: 532.199	Positive charged surface: 329.382	Negative charged surface: 202.817	Volume: 285.875
Hydrophobic surface: 381.869	Hydrophilic surface: 150.33

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.