MMsINC Database Search


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MMsINC code: MMs03180367

Type: Neutral
Formula: C₁₂H₁₇N₃O₅S

SMILES:

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

InChI:

InChI=1/C12H17N3O5S/c1-9(2)13-12(16)8-14(21(3,19)20)10-5-4-6-11(7-10)15(17)18/h4-7,9H,8H2,1-3H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3119 kcal/mol

Physical Properties
Molecular Weight: 315.35 g/mol	logS: -2.91566	SlogP: 0.8854	Reactive groups: 0

Topological Properties
Globularity: 0.148314	Sterimol/B1: 3.53834	Sterimol/B2: 3.83173	Sterimol/B3: 4.82886
Sterimol/B4: 5.44423	Sterimol/L: 14.5388

Surface and Volume Properties
Accessible surface: 518.363	Positive charged surface: 263.402	Negative charged surface: 254.961	Volume: 271.25
Hydrophobic surface: 302.942	Hydrophilic surface: 215.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.