MMsINC Database Search


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MMsINC code: MMs03092012

Type: Neutral
Formula: C₁₅H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NCCNc1ccc([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C15H17N3O4S/c19-18(20)15-8-6-14(7-9-15)16-10-11-17-23(21,22)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0084 kcal/mol

Physical Properties
Molecular Weight: 335.384 g/mol	logS: -3.54793	SlogP: 2.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0174165	Sterimol/B1: 3.05815	Sterimol/B2: 3.41255	Sterimol/B3: 3.6583
Sterimol/B4: 4.69862	Sterimol/L: 20.3417

Surface and Volume Properties
Accessible surface: 583.102	Positive charged surface: 297.433	Negative charged surface: 285.669	Volume: 297.375
Hydrophobic surface: 403.888	Hydrophilic surface: 179.214

Pharmacophoric Properties
Hydrogen bond donors: 2	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.