MMsINC Database Search


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MMsINC code: MMs02595939

Type: Neutral
Formula: C₂₁H₁₅N₃O₄S

SMILES:

S\1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N/C/1=N/c1cc
ccc1C

InChI:

InChI=1/C21H15N3O4S/c1-13-5-2-3-8-17(13)22-21-23-20(25)19(29-21)12-16-9-10-18(28-16)14-6-4-7-15(11-14)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)=99.4417 kcal/mol

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

Topological Properties
Globularity: 0.0232679	Sterimol/B1: 2.44702	Sterimol/B2: 3.77209	Sterimol/B3: 4.54178
Sterimol/B4: 8.13167	Sterimol/L: 19.1693

Surface and Volume Properties
Accessible surface: 648.467	Positive charged surface: 320.414	Negative charged surface: 328.053	Volume: 357.875
Hydrophobic surface: 471.836	Hydrophilic surface: 176.631

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.