MMsINC Database Search


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MMsINC code: MMs02163260

Type: Neutral
Formula: C₁₈H₁₉N₅O₄S

SMILES:

S=C(Nc1cc2OCOc2cc1)N1CCCN(CC1)c1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19N5O4S/c24-23(25)14-3-5-17(19-11-14)21-6-1-7-22(9-8-21)18(28)20-13-2-4-15-16(10-13)27-12-26-15/h2-5,10-11H,1,6-9,12H2,(H,20,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.347 kcal/mol

Physical Properties
Molecular Weight: 401.447 g/mol	logS: -4.64659	SlogP: 2.6276	Reactive groups: 0

Topological Properties
Globularity: 0.0897558	Sterimol/B1: 3.1131	Sterimol/B2: 5.33766	Sterimol/B3: 5.38831
Sterimol/B4: 5.85595	Sterimol/L: 18.9821

Surface and Volume Properties
Accessible surface: 622.852	Positive charged surface: 393.276	Negative charged surface: 229.576	Volume: 347.125
Hydrophobic surface: 408.084	Hydrophilic surface: 214.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.