MMsINC Database Search


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MMsINC code: MMs02009020

Type: Neutral
Formula: C₁₈H₁₂N₄O₃S

SMILES:

s1c(ccc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H12N4O3S/c23-18(15-8-9-16(26-15)22(24)25)19-12-5-3-4-11(10-12)17-20-13-6-1-2-7-14(13)21-17/h1-10H,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4408 kcal/mol

Physical Properties
Molecular Weight: 364.385 g/mol	logS: -7.36839	SlogP: 4.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0111566	Sterimol/B1: 3.00183	Sterimol/B2: 3.06773	Sterimol/B3: 3.55403
Sterimol/B4: 7.99579	Sterimol/L: 19.1385

Surface and Volume Properties
Accessible surface: 594.083	Positive charged surface: 266.485	Negative charged surface: 327.598	Volume: 313.875
Hydrophobic surface: 433.925	Hydrophilic surface: 160.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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.