MMsINC Database Search


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MMsINC code: MMs00444214

Type: Neutral
Formula: C₁₅H₂₄N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C15H24N2O3S2/c1-3-17(2)22(19,20)13-10-14(21-11-13)15(18)16-12-8-6-4-5-7-9-12/h10-12H,3-9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3736 kcal/mol

Physical Properties
Molecular Weight: 344.5 g/mol	logS: -3.56481	SlogP: 2.8411	Reactive groups: 0

Topological Properties
Globularity: 0.067026	Sterimol/B1: 2.35675	Sterimol/B2: 3.21032	Sterimol/B3: 4.64529
Sterimol/B4: 6.11757	Sterimol/L: 16.8589

Surface and Volume Properties
Accessible surface: 569.208	Positive charged surface: 362.326	Negative charged surface: 206.882	Volume: 316.75
Hydrophobic surface: 454.009	Hydrophilic surface: 115.199

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.