MMsINC Database Search


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MMsINC code: MMs02210068

Type: Neutral
Formula: C₂₀H₁₃N₃O₃S

SMILES:

s1c2c(nc1-c1cc(\N=C\c3cc([N+](=O)[O-])ccc3O)ccc1)cccc2

InChI:

InChI=1/C20H13N3O3S/c24-18-9-8-16(23(25)26)11-14(18)12-21-15-5-3-4-13(10-15)20-22-17-6-1-2-7-19(17)27-20/h1-12,24H/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.778 kcal/mol

Physical Properties
Molecular Weight: 375.408 g/mol	logS: -7.10867	SlogP: 5.3277	Reactive groups: 0

Topological Properties
Globularity: 0.0218226	Sterimol/B1: 3.40476	Sterimol/B2: 3.72383	Sterimol/B3: 4.28828
Sterimol/B4: 6.06515	Sterimol/L: 20.5791

Surface and Volume Properties
Accessible surface: 622.79	Positive charged surface: 296.709	Negative charged surface: 326.081	Volume: 333.125
Hydrophobic surface: 465.387	Hydrophilic surface: 157.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.