MMsINC Database Search


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MMsINC code: MMs02586347

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H18N2O4S/c1-4-17(14-7-5-6-12(2)10-14)23(21,22)16-11-15(18(19)20)9-8-13(16)3/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.324 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -4.87413	SlogP: 3.42684	Reactive groups: 0

Topological Properties
Globularity: 0.0795469	Sterimol/B1: 2.27218	Sterimol/B2: 2.99691	Sterimol/B3: 4.1065
Sterimol/B4: 7.63049	Sterimol/L: 15.941

Surface and Volume Properties
Accessible surface: 534.083	Positive charged surface: 254.877	Negative charged surface: 279.206	Volume: 297.375
Hydrophobic surface: 385.625	Hydrophilic surface: 148.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.