MMsINC Database Search


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MMsINC code: MMs00695143

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S

SMILES:

S(C(Cc1cc([N+](=O)[O-])ccc1)C(OCC)=O)C#N

InChI:

InChI=1/C12H12N2O4S/c1-2-18-12(15)11(19-8-13)7-9-4-3-5-10(6-9)14(16)17/h3-6,11H,2,7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9394 kcal/mol

Physical Properties
Molecular Weight: 280.304 g/mol	logS: -4.37073	SlogP: 2.28325	Reactive groups: 0

Topological Properties
Globularity: 0.0819551	Sterimol/B1: 3.69463	Sterimol/B2: 3.92641	Sterimol/B3: 4.21583
Sterimol/B4: 4.62119	Sterimol/L: 15.6525

Surface and Volume Properties
Accessible surface: 494.673	Positive charged surface: 241.914	Negative charged surface: 252.759	Volume: 248.375
Hydrophobic surface: 266.865	Hydrophilic surface: 227.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.