MMsINC Database Search


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MMsINC code: MMs00537974

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(Cc1ccccc1)c1cc([N+](=O)[O-])ccc1C(=O)NCC=C

InChI:

InChI=1/C17H16N2O3S/c1-2-10-18-17(20)15-9-8-14(19(21)22)11-16(15)23-12-13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7962 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.60677	SlogP: 4.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0533907	Sterimol/B1: 2.097	Sterimol/B2: 3.0986	Sterimol/B3: 4.15377
Sterimol/B4: 10.4134	Sterimol/L: 16.6161

Surface and Volume Properties
Accessible surface: 584.763	Positive charged surface: 294.129	Negative charged surface: 290.635	Volume: 304.25
Hydrophobic surface: 385.325	Hydrophilic surface: 199.438

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