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MMsINC code: MMs03215514

Type: Neutral
Formula: C₁₅H₂₁N₄O₄S+

SMILES:

s1c(CCO)c([n+](Cc2cnc(nc2N)C)c1C(O)(C(O)=O)C)C

InChI:

InChI=1/C15H20N4O4S/c1-8-11(4-5-20)24-13(15(3,23)14(21)22)19(8)7-10-6-17-9(2)18-12(10)16/h6,20,23H,4-5,7H2,1-3H3,(H2-,16,17,18,21,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.649 kcal/mol

Physical Properties
Molecular Weight: 353.423 g/mol	logS: -1.04401	SlogP: 0.47771	Reactive groups: 0

Topological Properties
Globularity: 0.211683	Sterimol/B1: 3.48826	Sterimol/B2: 4.86465	Sterimol/B3: 5.25198
Sterimol/B4: 6.24484	Sterimol/L: 14.0296

Surface and Volume Properties
Accessible surface: 555.393	Positive charged surface: 365.803	Negative charged surface: 189.59	Volume: 309.375
Hydrophobic surface: 299.752	Hydrophilic surface: 255.641

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs03215515
PUBCHEM-ZINC05159732