MMsINC Database Search


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MMsINC code: MMs02981028

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

SMILES:

S(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCC=C

InChI:

InChI=1/C14H16N2O5S/c1-3-7-15-14(18)10-5-6-12(11(8-10)16(19)20)22-9-13(17)21-4-2/h3,5-6,8H,1,4,7,9H2,2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6017 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -4.57425	SlogP: 2.1658	Reactive groups: 1

Topological Properties
Globularity: 0.0123398	Sterimol/B1: 2.60222	Sterimol/B2: 2.83772	Sterimol/B3: 3.03528
Sterimol/B4: 8.94385	Sterimol/L: 18.5584

Surface and Volume Properties
Accessible surface: 587.176	Positive charged surface: 323.729	Negative charged surface: 263.447	Volume: 287.25
Hydrophobic surface: 324.748	Hydrophilic surface: 262.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.