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MMsINC code: MMs01723330

Type: Neutral
Formula: C₁₆H₂₁N₄O₃S+

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)C[NH2+]Cc2ncccc2)ccc1

InChI:

InChI=1/C16H20N4O3S/c1-20(2)24(22,23)15-8-5-7-13(10-15)19-16(21)12-17-11-14-6-3-4-9-18-14/h3-10,17H,11-12H2,1-2H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4646 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -1.90576	SlogP: 0.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0301966	Sterimol/B1: 2.70051	Sterimol/B2: 3.28141	Sterimol/B3: 4.62122
Sterimol/B4: 6.72486	Sterimol/L: 18.3307

Surface and Volume Properties
Accessible surface: 619.339	Positive charged surface: 428.792	Negative charged surface: 190.546	Volume: 328.625
Hydrophobic surface: 476.839	Hydrophilic surface: 142.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs01723331
ENAMINE-ZINC07156644