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MMsINC code: MMs03908352

Type: Ionized
Formula: C₁₀H₁₁N₄O₄S-

SMILES:

S=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H11N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-16H,1H2,(H,11,12,19)/q-1/t4-,6-,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4111 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -1.93953	SlogP: -0.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0511803	Sterimol/B1: 2.94368	Sterimol/B2: 3.0194	Sterimol/B3: 3.10322
Sterimol/B4: 5.78581	Sterimol/L: 14.0254

Surface and Volume Properties
Accessible surface: 450.166	Positive charged surface: 266.068	Negative charged surface: 184.098	Volume: 226.875
Hydrophobic surface: 189.058	Hydrophilic surface: 261.108

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs03908351
PUBCHEM-ZINC06974246