MMsINC Database Search


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MMsINC code: MMs03443262

Type: Neutral
Formula: C₁₅H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NN=C1CCC(CC1)CC)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O2S/c1-3-13-6-8-14(9-7-13)16-17-20(18,19)15-10-4-12(2)5-11-15/h4-5,10-11,13,17H,3,6-9H2,1-2H3/b16-14-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7442 kcal/mol

Physical Properties
Molecular Weight: 294.419 g/mol	logS: -4.37934	SlogP: 3.22952	Reactive groups: 0

Topological Properties
Globularity: 0.059593	Sterimol/B1: 2.72464	Sterimol/B2: 4.1811	Sterimol/B3: 4.98346
Sterimol/B4: 5.05594	Sterimol/L: 17.5212

Surface and Volume Properties
Accessible surface: 551.671	Positive charged surface: 344.9	Negative charged surface: 206.77	Volume: 286.5
Hydrophobic surface: 441.506	Hydrophilic surface: 110.165

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.