MMsINC Database Search


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MMsINC code: MMs02595934

Type: Neutral
Formula: C₂₁H₁₅N₃O₄S

SMILES:

S\1\C(=C/c2oc(cc2)-c2ccccc2[N+](=O)[O-])\C(=O)N/C/1=N/c1cccc
c1C

InChI:

InChI=1/C21H15N3O4S/c1-13-6-2-4-8-16(13)22-21-23-20(25)19(29-21)12-14-10-11-18(28-14)15-7-3-5-9-17(15)24(26)27/h2-12H,1H3,(H,22,23,25)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.336 kcal/mol

Physical Properties
Molecular Weight: 405.434 g/mol	logS: -8.10674	SlogP: 5.05482	Reactive groups: 0

Topological Properties
Globularity: 0.0669613	Sterimol/B1: 2.32642	Sterimol/B2: 2.46361	Sterimol/B3: 6.59593
Sterimol/B4: 7.25352	Sterimol/L: 18.4455

Surface and Volume Properties
Accessible surface: 642.216	Positive charged surface: 330.543	Negative charged surface: 311.673	Volume: 358.5
Hydrophobic surface: 492.418	Hydrophilic surface: 149.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.