MMsINC Database Search


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MMsINC code: MMs01563009

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

S(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCOCC3)cc2)ccc1

InChI:

InChI=1/C18H19N3O4S/c1-26-15-4-2-3-14(12-15)19-18(22)13-5-6-16(17(11-13)21(23)24)20-7-9-25-10-8-20/h2-6,11-12H,7-10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.431 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -5.38539	SlogP: 3.4056	Reactive groups: 0

Topological Properties
Globularity: 0.0353846	Sterimol/B1: 3.42092	Sterimol/B2: 3.92831	Sterimol/B3: 4.03097
Sterimol/B4: 5.73011	Sterimol/L: 18.7794

Surface and Volume Properties
Accessible surface: 613.002	Positive charged surface: 355.757	Negative charged surface: 257.245	Volume: 333.375
Hydrophobic surface: 442.43	Hydrophilic surface: 170.572

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.