MMsINC Database Search


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MMsINC code: MMs02423316

Type: Neutral
Formula: C₁₈H₃₀N₂O₃S₂

SMILES:

S(=O)(=O)(N=S(CCCCC)CCCCC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H30N2O3S2/c1-4-6-8-14-24(15-9-7-5-2)20-25(22,23)18-12-10-17(11-13-18)19-16(3)21/h10-13H,4-9,14-15H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0954 kcal/mol

Physical Properties
Molecular Weight: 386.581 g/mol	logS: -5.8316	SlogP: 4.6211	Reactive groups: 0

Topological Properties
Globularity: 0.0815367	Sterimol/B1: 1.97148	Sterimol/B2: 3.14824	Sterimol/B3: 5.76492
Sterimol/B4: 10.0662	Sterimol/L: 20.1887

Surface and Volume Properties
Accessible surface: 707.2	Positive charged surface: 459.548	Negative charged surface: 247.652	Volume: 376.125
Hydrophobic surface: 539.165	Hydrophilic surface: 168.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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: 0

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Ions/Tautomers related molecules: no related molecules available.