MMsINC Database Search


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MMsINC code: MMs02622730

Type: Neutral
Formula: C₁₉H₂₂N₂O₇S₂

SMILES:

S(=O)(=O)(NCCCO)c1cc2c(-c3c(cc(S(=O)(=O)NCCCO)cc3)C2=O)cc1

InChI:

InChI=1/C19H22N2O7S2/c22-9-1-7-20-29(25,26)13-3-5-15-16-6-4-14(30(27,28)21-8-2-10-23)12-18(16)19(24)17(15)11-13/h3-6,11-12,20-23H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4454 kcal/mol

Physical Properties
Molecular Weight: 454.524 g/mol	logS: -3.91299	SlogP: 0.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0902438	Sterimol/B1: 2.79413	Sterimol/B2: 3.60042	Sterimol/B3: 6.41826
Sterimol/B4: 6.4682	Sterimol/L: 20.0624

Surface and Volume Properties
Accessible surface: 712.27	Positive charged surface: 416.108	Negative charged surface: 284.238	Volume: 379.875
Hydrophobic surface: 392.774	Hydrophilic surface: 319.496

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.