MMsINC Database Search


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MMsINC code: MMs02793889

Type: Neutral
Formula: C₁₂H₁₁N₃O₄S

SMILES:

s1ccnc1NC(=O)COc1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H11N3O4S/c1-8-6-9(2-3-10(8)15(17)18)19-7-11(16)14-12-13-4-5-20-12/h2-6H,7H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5404 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -3.85376	SlogP: 2.37722	Reactive groups: 0

Topological Properties
Globularity: 0.00664315	Sterimol/B1: 2.38091	Sterimol/B2: 2.4014	Sterimol/B3: 2.50377
Sterimol/B4: 5.88598	Sterimol/L: 17.4201

Surface and Volume Properties
Accessible surface: 502.062	Positive charged surface: 259.694	Negative charged surface: 242.369	Volume: 245.125
Hydrophobic surface: 341.715	Hydrophilic surface: 160.347

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.