MMsINC Database Search


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MMsINC code: MMs00731785

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

S1c2n(cc(n2)-c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=C1C

InChI:

InChI=1/C18H13N3O2S/c1-12-17(14-5-3-2-4-6-14)20-11-16(19-18(20)24-12)13-7-9-15(10-8-13)21(22)23/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.508 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -6.65697	SlogP: 4.61809	Reactive groups: 0

Topological Properties
Globularity: 0.0351666	Sterimol/B1: 3.21269	Sterimol/B2: 3.26274	Sterimol/B3: 3.60237
Sterimol/B4: 7.50492	Sterimol/L: 16.0845

Surface and Volume Properties
Accessible surface: 564.694	Positive charged surface: 250.415	Negative charged surface: 314.278	Volume: 303.375
Hydrophobic surface: 441.941	Hydrophilic surface: 122.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.