MMsINC Database Search


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MMsINC code: MMs03621756

Type: Neutral
Formula: C₁₇H₂₅N₄O₂S-

SMILES:

S(=O)(=O)(NCCC[N-]CCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H25N4O2S/c1-21(2)16-8-3-7-15-14(16)6-4-9-17(15)24(22,23)20-12-5-11-19-13-10-18/h3-4,6-9,20H,5,10-13,18H2,1-2H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9415 kcal/mol

Physical Properties
Molecular Weight: 349.479 g/mol	logS: -2.71261	SlogP: 1.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0946968	Sterimol/B1: 2.06911	Sterimol/B2: 4.40269	Sterimol/B3: 5.31495
Sterimol/B4: 8.74854	Sterimol/L: 18.5031

Surface and Volume Properties
Accessible surface: 634.022	Positive charged surface: 453.49	Negative charged surface: 174.639	Volume: 338
Hydrophobic surface: 482.053	Hydrophilic surface: 151.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	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.