MMsINC Database Search


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MMsINC code: MMs00411894

Type: Neutral
Formula: C₁₄H₉N₃O₄S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)NC1=N

InChI:

InChI=1/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-10-5-6-11(21-10)8-1-3-9(4-2-8)17(19)20/h1-7H,(H2,15,16,18)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3864 kcal/mol

Physical Properties
Molecular Weight: 315.309 g/mol	logS: -6.2284	SlogP: 2.99347	Reactive groups: 0

Topological Properties
Globularity: 0.00114572	Sterimol/B1: 2.25364	Sterimol/B2: 2.33391	Sterimol/B3: 4.08619
Sterimol/B4: 6.49811	Sterimol/L: 16.5543

Surface and Volume Properties
Accessible surface: 508.888	Positive charged surface: 223.325	Negative charged surface: 285.563	Volume: 262.125
Hydrophobic surface: 256.171	Hydrophilic surface: 252.717

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