MMsINC Database Search


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MMsINC code: MMs03874208

Type: Neutral
Formula: C₁₅H₁₂N₄O₄S

SMILES:

S(CC#N)c1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C15H12N4O4S/c16-7-9-24-13-6-2-1-4-11(13)18-14(20)10-23-12-5-3-8-17-15(12)19(21)22/h1-6,8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.141 kcal/mol

Physical Properties
Molecular Weight: 344.351 g/mol	logS: -4.67381	SlogP: 2.62298	Reactive groups: 0

Topological Properties
Globularity: 0.0169732	Sterimol/B1: 2.32065	Sterimol/B2: 2.55558	Sterimol/B3: 3.36744
Sterimol/B4: 9.29097	Sterimol/L: 16.4159

Surface and Volume Properties
Accessible surface: 574.473	Positive charged surface: 302.059	Negative charged surface: 272.414	Volume: 292.75
Hydrophobic surface: 318.348	Hydrophilic surface: 256.125

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.