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MMsINC code: MMs02440236

Type: Ionized
Formula: C₉H₁₃N₄O₄S-

SMILES:

S=C(N)c1n(cnc1N)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C9H13N4O4S/c10-7-4(8(11)18)13(2-12-7)9-6(16)5(15)3(1-14)17-9/h2-3,5-6,9,14-15H,1,10H2,(H2,11,18)/q-1/t3-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.96558 kcal/mol

Physical Properties
Molecular Weight: 273.293 g/mol	logS: -1.00979	SlogP: -1.7553	Reactive groups: 0

Topological Properties
Globularity: 0.10474	Sterimol/B1: 2.23058	Sterimol/B2: 2.87893	Sterimol/B3: 4.54075
Sterimol/B4: 6.35788	Sterimol/L: 12.4434

Surface and Volume Properties
Accessible surface: 434.706	Positive charged surface: 267.867	Negative charged surface: 166.839	Volume: 222.75
Hydrophobic surface: 143.865	Hydrophilic surface: 290.841

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

MMs02440235
NCID-ZINC05103899