MMsINC Database Search


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MMsINC code: MMs00363831

Type: Neutral
Formula: C₁₁H₁₃N₃O₄S

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(N(CCC#N)C)cc1

InChI:

InChI=1/C11H13N3O4S/c1-13(7-3-6-12)10-5-4-9(19(2,17)18)8-11(10)14(15)16/h4-5,8H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.696 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -2.5025	SlogP: 1.34818	Reactive groups: 0

Topological Properties
Globularity: 0.147454	Sterimol/B1: 2.0492	Sterimol/B2: 4.66655	Sterimol/B3: 4.74392
Sterimol/B4: 5.72977	Sterimol/L: 13.9998

Surface and Volume Properties
Accessible surface: 477.587	Positive charged surface: 247.359	Negative charged surface: 230.228	Volume: 241
Hydrophobic surface: 260.131	Hydrophilic surface: 217.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.