MMsINC Database Search


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MMsINC code: MMs00744930

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(CCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C15H14N2O3S/c18-15(12-6-8-13(9-7-12)17(19)20)16-10-11-21-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1554 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -5.13698	SlogP: 3.1169	Reactive groups: 0

Topological Properties
Globularity: 0.00419233	Sterimol/B1: 2.37347	Sterimol/B2: 2.37668	Sterimol/B3: 3.18528
Sterimol/B4: 5.90016	Sterimol/L: 18.9867

Surface and Volume Properties
Accessible surface: 546.719	Positive charged surface: 256.681	Negative charged surface: 290.039	Volume: 275.375
Hydrophobic surface: 388.373	Hydrophilic surface: 158.346

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.