MMsINC Database Search


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MMsINC code: MMs01505617

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(CC(=O)NCc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3S/c1-12-2-4-13(5-3-12)10-17-16(19)11-22-15-8-6-14(7-9-15)18(20)21/h2-9H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7648 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -5.6109	SlogP: 3.57812	Reactive groups: 0

Topological Properties
Globularity: 0.0308495	Sterimol/B1: 3.18961	Sterimol/B2: 3.618	Sterimol/B3: 3.61809
Sterimol/B4: 6.30174	Sterimol/L: 19.7053

Surface and Volume Properties
Accessible surface: 588.047	Positive charged surface: 291.594	Negative charged surface: 296.453	Volume: 293.125
Hydrophobic surface: 416.131	Hydrophilic surface: 171.916

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.