MMsINC Database Search


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MMsINC code: MMs00187948

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1c2c(ccc1)c(S(=O)(=O)N1CCCCCC1)ccc2

InChI:

InChI=1/C22H30N2O4S2/c25-29(26,23-15-5-1-2-6-16-23)21-13-9-12-20-19(21)11-10-14-22(20)30(27,28)24-17-7-3-4-8-18-24/h9-14H,1-8,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6437 kcal/mol

Physical Properties
Molecular Weight: 450.624 g/mol	logS: -5.00172	SlogP: 3.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0559215	Sterimol/B1: 2.55323	Sterimol/B2: 3.52742	Sterimol/B3: 4.46503
Sterimol/B4: 7.22929	Sterimol/L: 20.0177

Surface and Volume Properties
Accessible surface: 659.305	Positive charged surface: 419.562	Negative charged surface: 229.598	Volume: 408
Hydrophobic surface: 581.237	Hydrophilic surface: 78.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.