MMsINC Database Search


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MMsINC code: MMs01898911

Type: Neutral
Formula: C₁₈H₁₄N₄O₃S

SMILES:

S(CC(=O)N\N=C\c1cc(N=O)ccc1O)c1c2ncccc2ccc1

InChI:

InChI=1/C18H14N4O3S/c23-15-7-6-14(22-25)9-13(15)10-20-21-17(24)11-26-16-5-1-3-12-4-2-8-19-18(12)16/h1-10,23H,11H2,(H,21,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.561 kcal/mol

Physical Properties
Molecular Weight: 366.401 g/mol	logS: -5.26952	SlogP: 3.5807	Reactive groups: 0

Topological Properties
Globularity: 0.00182778	Sterimol/B1: 2.34518	Sterimol/B2: 2.40465	Sterimol/B3: 2.5639
Sterimol/B4: 7.31796	Sterimol/L: 21.3523

Surface and Volume Properties
Accessible surface: 622.241	Positive charged surface: 341.804	Negative charged surface: 274.901	Volume: 324.875
Hydrophobic surface: 454.552	Hydrophilic surface: 167.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.