MMsINC Database Search


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MMsINC code: MMs03159773

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C12H18N2O4S/c1-9(2)13(10(3)4)19(17,18)12-7-5-6-11(8-12)14(15)16/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.689 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -3.39751	SlogP: 2.4023	Reactive groups: 0

Topological Properties
Globularity: 0.164191	Sterimol/B1: 2.69689	Sterimol/B2: 2.70676	Sterimol/B3: 5.19672
Sterimol/B4: 6.4169	Sterimol/L: 12.7183

Surface and Volume Properties
Accessible surface: 457.589	Positive charged surface: 224.147	Negative charged surface: 233.442	Volume: 256.375
Hydrophobic surface: 265.484	Hydrophilic surface: 192.105

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.