MMsINC Database Search


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MMsINC code: MMs01689552

Type: Neutral
Formula: C₁₅H₁₀N₂O₃S

SMILES:

s1c2c(nc1\C=C\c1cc(O)ccc1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H10N2O3S/c18-12-3-1-2-10(8-12)4-7-15-16-13-9-11(17(19)20)5-6-14(13)21-15/h1-9,18H/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1976 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -4.57737	SlogP: 4.0805	Reactive groups: 0

Topological Properties
Globularity: 0.00101839	Sterimol/B1: 2.16583	Sterimol/B2: 2.20417	Sterimol/B3: 2.53191
Sterimol/B4: 5.98324	Sterimol/L: 17.7717

Surface and Volume Properties
Accessible surface: 516.063	Positive charged surface: 221.265	Negative charged surface: 294.798	Volume: 258.375
Hydrophobic surface: 351.134	Hydrophilic surface: 164.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.