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MMsINC code: MMs03189516

Type: Ionized
Formula: C₉H₁₃N₄O₄S-

SMILES:

S=C(N)c1ncn(C2OC(CO)C(O)C2[O-])c1N

InChI:

InChI=1/C9H13N4O4S/c10-7-4(8(11)18)12-2-13(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)=49.7011 kcal/mol

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

Topological Properties
Globularity: 0.045295	Sterimol/B1: 2.78726	Sterimol/B2: 2.92307	Sterimol/B3: 3.08241
Sterimol/B4: 6.19967	Sterimol/L: 13.7722

Surface and Volume Properties
Accessible surface: 445.881	Positive charged surface: 279.297	Negative charged surface: 166.584	Volume: 225.5
Hydrophobic surface: 174.676	Hydrophilic surface: 271.205

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

search links for this molecule:

Parent related molecule:

MMs03189515
PUBCHEM-ZINC05012828