MMsINC Database Search


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MMsINC code: MMs00257997

Type: Neutral
Formula: C₁₈H₁₅N₃O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc([N+](=O)[O-])cc2)\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C18H15N3O5S/c22-17-16(27-18(19-17)20-7-9-25-10-8-20)11-14-5-6-15(26-14)12-1-3-13(4-2-12)21(23)24/h1-6,11H,7-10H2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.865 kcal/mol

Physical Properties
Molecular Weight: 385.4 g/mol	logS: -6.3079	SlogP: 3.1573	Reactive groups: 0

Topological Properties
Globularity: 0.0143389	Sterimol/B1: 3.17987	Sterimol/B2: 3.22773	Sterimol/B3: 5.05267
Sterimol/B4: 7.10389	Sterimol/L: 18.6236

Surface and Volume Properties
Accessible surface: 609.268	Positive charged surface: 342.495	Negative charged surface: 266.773	Volume: 328.625
Hydrophobic surface: 418.092	Hydrophilic surface: 191.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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.