MMsINC Database Search


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MMsINC code: MMs00210495

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O5S2/c1-15-3-7-17(8-4-15)26(21,22)19-11-13-20(14-12-19)27(23,24)18-9-5-16(25-2)6-10-18/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4843 kcal/mol

Physical Properties
Molecular Weight: 410.515 g/mol	logS: -3.67948	SlogP: 1.69882	Reactive groups: 0

Topological Properties
Globularity: 0.0438675	Sterimol/B1: 3.5728	Sterimol/B2: 3.66974	Sterimol/B3: 4.14486
Sterimol/B4: 5.15338	Sterimol/L: 20.911

Surface and Volume Properties
Accessible surface: 643.813	Positive charged surface: 385.786	Negative charged surface: 258.027	Volume: 359.375
Hydrophobic surface: 525.406	Hydrophilic surface: 118.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.