MMsINC Database Search


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MMsINC code: MMs00444648

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C13H20N2O3S2/c1-3-14-13(16)12-7-11(9-19-12)20(17,18)15-6-4-5-10(2)8-15/h7,9-10H,3-6,8H2,1-2H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7157 kcal/mol

Physical Properties
Molecular Weight: 316.446 g/mol	logS: -2.53437	SlogP: 1.9184	Reactive groups: 0

Topological Properties
Globularity: 0.0573587	Sterimol/B1: 2.55412	Sterimol/B2: 4.25774	Sterimol/B3: 5.12944
Sterimol/B4: 5.18574	Sterimol/L: 16.579

Surface and Volume Properties
Accessible surface: 540.633	Positive charged surface: 333.39	Negative charged surface: 207.243	Volume: 283.375
Hydrophobic surface: 393.94	Hydrophilic surface: 146.693

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.