MMsINC Database Search


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MMsINC code: MMs01956839

Type: Neutral
Formula: C₁₈H₁₂N₄O₄S

SMILES:

S1C=2N(C=C1C)C(=N)\C(=C/c1oc(cc1)-c1ccc([N+](=O)[O-])cc1)\C(
=O)N=2

InChI:

InChI=1/C18H12N4O4S/c1-10-9-21-16(19)14(17(23)20-18(21)27-10)8-13-6-7-15(26-13)11-2-4-12(5-3-11)22(24)25/h2-9,19H,1H3/b14-8-,19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9103 kcal/mol

Physical Properties
Molecular Weight: 380.384 g/mol	logS: -7.04285	SlogP: 4.02177	Reactive groups: 0

Topological Properties
Globularity: 0.0185785	Sterimol/B1: 2.23819	Sterimol/B2: 3.44557	Sterimol/B3: 4.11556
Sterimol/B4: 7.81801	Sterimol/L: 18.5207

Surface and Volume Properties
Accessible surface: 597.947	Positive charged surface: 259.009	Negative charged surface: 338.938	Volume: 323.125
Hydrophobic surface: 366.399	Hydrophilic surface: 231.548

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.