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MMsINC code: MMs01604328

Type: Neutral
Formula: C₁₆H₂₁N₄O₃S+

SMILES:

S(CC(=O)NC(=O)NCCC)c1[nH+]ccn1-c1ccc(OC)cc1

InChI:

InChI=1/C16H20N4O3S/c1-3-8-17-15(22)19-14(21)11-24-16-18-9-10-20(16)12-4-6-13(23-2)7-5-12/h4-7,9-10H,3,8,11H2,1-2H3,(H2,17,19,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.998 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -4.28618	SlogP: 1.6279	Reactive groups: 0

Topological Properties
Globularity: 0.0547085	Sterimol/B1: 2.85157	Sterimol/B2: 4.79292	Sterimol/B3: 5.91187
Sterimol/B4: 7.50464	Sterimol/L: 17.0811

Surface and Volume Properties
Accessible surface: 633.49	Positive charged surface: 467.378	Negative charged surface: 166.112	Volume: 330
Hydrophobic surface: 409.361	Hydrophilic surface: 224.129

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

MMs01604329
ENAMINE-ZINC05262956