MMsINC Database Search


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MMsINC code: MMs03181452

Type: Neutral
Formula: C₁₁H₁₄N₄O₄S

SMILES:

S(C)c1ncnc2ncn(c12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)14-4-15(6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1186 kcal/mol

Physical Properties
Molecular Weight: 298.323 g/mol	logS: -2.2632	SlogP: -0.7448	Reactive groups: 0

Topological Properties
Globularity: 0.0868762	Sterimol/B1: 2.38808	Sterimol/B2: 2.53189	Sterimol/B3: 4.18417
Sterimol/B4: 6.8077	Sterimol/L: 13.2728

Surface and Volume Properties
Accessible surface: 468.181	Positive charged surface: 331.795	Negative charged surface: 136.386	Volume: 247.25
Hydrophobic surface: 217.168	Hydrophilic surface: 251.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.