MMsINC Database Search


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MMsINC code: MMs00373115

Type: Neutral
Formula: C₂₀H₁₄N₄O₃S

SMILES:

s1cccc1C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\c1[nH]c2c(n1)cccc
2

InChI:

InChI=1/C20H14N4O3S/c25-20(18-9-4-10-28-18)23-17(12-13-5-3-6-14(11-13)24(26)27)19-21-15-7-1-2-8-16(15)22-19/h1-12H,(H,21,22)(H,23,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.485 kcal/mol

Physical Properties
Molecular Weight: 390.423 g/mol	logS: -6.4866	SlogP: 4.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0268505	Sterimol/B1: 3.17027	Sterimol/B2: 3.34547	Sterimol/B3: 5.82132
Sterimol/B4: 8.382	Sterimol/L: 16.8804

Surface and Volume Properties
Accessible surface: 618.46	Positive charged surface: 267.857	Negative charged surface: 350.603	Volume: 342.5
Hydrophobic surface: 478.579	Hydrophilic surface: 139.881

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.