MMsINC Database Search


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MMsINC code: MMs03873796

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H22N2O4S2/c1-15-8-9-18(14-16(15)2)26(23,24)20-12-10-19(11-13-20)25(21,22)17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2091 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.10302	SlogP: 1.99864	Reactive groups: 0

Topological Properties
Globularity: 0.0472452	Sterimol/B1: 3.16715	Sterimol/B2: 3.56908	Sterimol/B3: 4.82511
Sterimol/B4: 5.24028	Sterimol/L: 18.999

Surface and Volume Properties
Accessible surface: 622.643	Positive charged surface: 344.264	Negative charged surface: 278.378	Volume: 350.875
Hydrophobic surface: 514.636	Hydrophilic surface: 108.007

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.