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MMsINC code: MMs01674376

Type: Neutral
Formula: C₁₆H₃₀N₄O₃S+2

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C[NH2+]CC[NH+](C(C)C)C(C)C)cc1

InChI:

InChI=1/C16H28N4O3S/c1-12(2)20(13(3)4)10-9-18-11-16(21)19-14-5-7-15(8-6-14)24(17,22)23/h5-8,12-13,18H,9-11H2,1-4H3,(H,19,21)(H2,17,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5036 kcal/mol

Physical Properties
Molecular Weight: 358.507 g/mol	logS: -2.73847	SlogP: -1.4624	Reactive groups: 0

Topological Properties
Globularity: 0.0396807	Sterimol/B1: 2.45414	Sterimol/B2: 2.47985	Sterimol/B3: 4.96126
Sterimol/B4: 6.16398	Sterimol/L: 19.8381

Surface and Volume Properties
Accessible surface: 653.583	Positive charged surface: 425.462	Negative charged surface: 228.121	Volume: 356
Hydrophobic surface: 375.849	Hydrophilic surface: 277.734

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01674378
ENAMINE-ZINC06560503