MMsINC Database Search


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MMsINC code: MMs01316725

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCCCCCC(=O)C[N+](=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O5S/c1-12-6-8-14(9-7-12)22(20,21)15-10-4-2-3-5-13(17)11-16(18)19/h6-9,15H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5419 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -3.27607	SlogP: 1.67952	Reactive groups: 1

Topological Properties
Globularity: 0.044826	Sterimol/B1: 2.34131	Sterimol/B2: 3.10122	Sterimol/B3: 4.16658
Sterimol/B4: 7.83539	Sterimol/L: 19.3901

Surface and Volume Properties
Accessible surface: 593.873	Positive charged surface: 332.342	Negative charged surface: 261.531	Volume: 296.75
Hydrophobic surface: 398.642	Hydrophilic surface: 195.231

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.