MMsINC Database Search


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MMsINC code: MMs01778660

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1N1CCCC1

InChI:

InChI=1/C18H15N3O4S/c22-17-16(26-18(19-17)20-9-1-2-10-20)11-14-7-8-15(25-14)12-3-5-13(6-4-12)21(23)24/h3-8,11H,1-2,9-10H2/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6684 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -6.5688	SlogP: 3.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0109318	Sterimol/B1: 2.60213	Sterimol/B2: 3.06763	Sterimol/B3: 5.48724
Sterimol/B4: 7.21738	Sterimol/L: 16.599

Surface and Volume Properties
Accessible surface: 609.318	Positive charged surface: 326.799	Negative charged surface: 282.519	Volume: 323.375
Hydrophobic surface: 419.491	Hydrophilic surface: 189.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.