MMsINC Database Search


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MMsINC code: MMs00970990

Type: Ionized
Formula: C₂₁H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc2CCN(c2cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C21H22N2O5S/c24-20(7-8-21(25)26)23-12-10-16-13-18(5-6-19(16)23)29(27,28)22-11-9-15-3-1-2-4-17(15)14-22/h1-6,13H,7-12,14H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.299 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -3.55031	SlogP: 1.11914	Reactive groups: 0

Topological Properties
Globularity: 0.094183	Sterimol/B1: 2.55942	Sterimol/B2: 3.21611	Sterimol/B3: 6.52167
Sterimol/B4: 7.37606	Sterimol/L: 18.8818

Surface and Volume Properties
Accessible surface: 653.524	Positive charged surface: 370.885	Negative charged surface: 282.64	Volume: 372.375
Hydrophobic surface: 458.398	Hydrophilic surface: 195.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00970989
CHEMDIV-ZINC04936398