MMsINC Database Search


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MMsINC code: MMs00444146

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)NC1CCCCCC1

InChI:

InChI=1/C14H22N2O3S2/c1-16(2)21(18,19)12-9-13(20-10-12)14(17)15-11-7-5-3-4-6-8-11/h9-11H,3-8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9199 kcal/mol

Physical Properties
Molecular Weight: 330.473 g/mol	logS: -3.2376	SlogP: 2.451	Reactive groups: 0

Topological Properties
Globularity: 0.0663847	Sterimol/B1: 2.90073	Sterimol/B2: 3.5178	Sterimol/B3: 4.53873
Sterimol/B4: 4.66537	Sterimol/L: 16.7964

Surface and Volume Properties
Accessible surface: 557.398	Positive charged surface: 366.847	Negative charged surface: 190.551	Volume: 299.625
Hydrophobic surface: 464.195	Hydrophilic surface: 93.203

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.