MMsINC Database Search


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MMsINC code: MMs00970992

Type: Ionized
Formula: C₂₁H₂₃N₂O₅S-

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C21H24N2O5S/c1-3-23(17-6-4-5-15(2)13-17)29(27,28)18-7-8-19-16(14-18)11-12-22(19)20(24)9-10-21(25)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6399 kcal/mol

Physical Properties
Molecular Weight: 415.49 g/mol	logS: -4.22353	SlogP: 1.62939	Reactive groups: 0

Topological Properties
Globularity: 0.106108	Sterimol/B1: 2.46759	Sterimol/B2: 2.84027	Sterimol/B3: 6.32424
Sterimol/B4: 8.1439	Sterimol/L: 16.5745

Surface and Volume Properties
Accessible surface: 655.021	Positive charged surface: 387.342	Negative charged surface: 267.679	Volume: 381
Hydrophobic surface: 454.181	Hydrophilic surface: 200.84

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:

MMs00970991
CHEMDIV-ZINC04936401