MMsINC Database Search


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MMsINC code: MMs03120592

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C12H18N2O4S/c1-3-8-13(9-4-2)19(17,18)12-7-5-6-11(10-12)14(15)16/h5-7,10H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.031 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -3.14663	SlogP: 2.4055	Reactive groups: 0

Topological Properties
Globularity: 0.123342	Sterimol/B1: 1.969	Sterimol/B2: 2.39849	Sterimol/B3: 5.08831
Sterimol/B4: 8.53353	Sterimol/L: 14.4606

Surface and Volume Properties
Accessible surface: 493.064	Positive charged surface: 261.476	Negative charged surface: 231.588	Volume: 258
Hydrophobic surface: 319.113	Hydrophilic surface: 173.951

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.