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MMsINC code: MMs01028886

Type: Ionized
Formula: C₁₅H₂₁N₄O₅S+

SMILES:

S1(=O)(=O)N=C(C=C(N1C)C(=O)NCC[NH+]1CCOCC1)c1occc1

InChI:

InChI=1/C15H20N4O5S/c1-18-13(15(20)16-4-5-19-6-9-23-10-7-19)11-12(17-25(18,21)22)14-3-2-8-24-14/h2-3,8,11H,4-7,9-10H2,1H3,(H,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9392 kcal/mol

Physical Properties
Molecular Weight: 369.422 g/mol	logS: -2.58985	SlogP: -1.8259	Reactive groups: 0

Topological Properties
Globularity: 0.0367869	Sterimol/B1: 2.34597	Sterimol/B2: 3.3296	Sterimol/B3: 3.47703
Sterimol/B4: 9.58332	Sterimol/L: 16.7196

Surface and Volume Properties
Accessible surface: 617.016	Positive charged surface: 405.945	Negative charged surface: 211.071	Volume: 323.625
Hydrophobic surface: 440.513	Hydrophilic surface: 176.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01028885
CHEMDIV-ZINC06800370