MMsINC Database Search


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MMsINC code: MMs01695873

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC1CC1)CCC)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C16H24N2O3S/c1-3-10-18(12-15-4-5-15)22(20,21)16-8-6-14(7-9-16)11-17-13(2)19/h6-9,15H,3-5,10-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4252 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.60962	SlogP: 2.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0643883	Sterimol/B1: 2.04758	Sterimol/B2: 3.00019	Sterimol/B3: 4.91184
Sterimol/B4: 8.70735	Sterimol/L: 17.7521

Surface and Volume Properties
Accessible surface: 592.683	Positive charged surface: 378.293	Negative charged surface: 214.391	Volume: 320.25
Hydrophobic surface: 419.347	Hydrophilic surface: 173.336

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.