MMsINC Database Search


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MMsINC code: MMs03194309

Type: Neutral
Formula: C₁₈H₁₅N₅O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)\C=C\c1cc([N+](=O)[O-])ccc1)c1ccc(N)cc1

InChI:

InChI=1/C18H15N5O4S/c19-14-5-8-17(9-6-14)28(26,27)22-18-20-11-10-15(21-18)7-4-13-2-1-3-16(12-13)23(24)25/h1-12H,19H2,(H,20,21,22)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9941 kcal/mol

Physical Properties
Molecular Weight: 397.415 g/mol	logS: -5.46263	SlogP: 2.9382	Reactive groups: 0

Topological Properties
Globularity: 0.110388	Sterimol/B1: 3.57235	Sterimol/B2: 4.30344	Sterimol/B3: 6.03933
Sterimol/B4: 6.31911	Sterimol/L: 17.5956

Surface and Volume Properties
Accessible surface: 632.359	Positive charged surface: 311.239	Negative charged surface: 321.12	Volume: 340.25
Hydrophobic surface: 379.884	Hydrophilic surface: 252.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.