MMsINC Database Search


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MMsINC code: MMs03193104

Type: Neutral
Formula: C₁₅H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N(CC(O\N=C(/N)\c1cccnc1)=O)C)c1ccccc1

InChI:

InChI=1/C15H16N4O4S/c1-19(24(21,22)13-7-3-2-4-8-13)11-14(20)23-18-15(16)12-6-5-9-17-10-12/h2-10H,11H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.813 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.61009	SlogP: 0.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0375401	Sterimol/B1: 2.18177	Sterimol/B2: 2.36102	Sterimol/B3: 5.00605
Sterimol/B4: 6.79242	Sterimol/L: 18.7213

Surface and Volume Properties
Accessible surface: 587.436	Positive charged surface: 368.925	Negative charged surface: 218.511	Volume: 305.25
Hydrophobic surface: 418.98	Hydrophilic surface: 168.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.