MMsINC Database Search


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MMsINC code: MMs01438252

Type: Neutral
Formula: C₂₁H₂₂N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1[N+](=
O)[O-]

InChI:

InChI=1/C21H22N4O5S/c26-21(10-9-16-15-22-18-6-2-1-5-17(16)18)23-11-13-24(14-12-23)31(29,30)20-8-4-3-7-19(20)25(27)28/h1-8,15,22H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3992 kcal/mol

Physical Properties
Molecular Weight: 442.496 g/mol	logS: -4.30528	SlogP: 2.54177	Reactive groups: 0

Topological Properties
Globularity: 0.0542846	Sterimol/B1: 2.48481	Sterimol/B2: 3.35998	Sterimol/B3: 4.51875
Sterimol/B4: 7.77787	Sterimol/L: 19.2705

Surface and Volume Properties
Accessible surface: 679.049	Positive charged surface: 381.895	Negative charged surface: 292.621	Volume: 388
Hydrophobic surface: 493.957	Hydrophilic surface: 185.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.