MMsINC Database Search


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MMsINC code: MMs00423167

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S₂

SMILES:

S(C)c1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C19H28N2O3S2/c1-25-17-7-9-18(10-8-17)26(23,24)21-13-11-15(12-14-21)19(22)20-16-5-3-2-4-6-16/h7-10,15-16H,2-6,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3028 kcal/mol

Physical Properties
Molecular Weight: 396.576 g/mol	logS: -4.27241	SlogP: 3.2581	Reactive groups: 0

Topological Properties
Globularity: 0.107802	Sterimol/B1: 2.54292	Sterimol/B2: 3.3409	Sterimol/B3: 5.04848
Sterimol/B4: 9.29905	Sterimol/L: 16.6363

Surface and Volume Properties
Accessible surface: 650.875	Positive charged surface: 422.374	Negative charged surface: 228.5	Volume: 371.5
Hydrophobic surface: 517.809	Hydrophilic surface: 133.066

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.