MMsINC Database Search


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MMsINC code: MMs02434804

Type: Neutral
Formula: C₁₂H₁₅N₅O₄S

SMILES:

S=C1NC(=Nc2n(cnc12)C1OC(CO)C(OC(=O)C)C1)N

InChI:

InChI=1/C12H15N5O4S/c1-5(19)20-6-2-8(21-7(6)3-18)17-4-14-9-10(17)15-12(13)16-11(9)22/h4,6-8,18H,2-3H2,1H3,(H3,13,15,16,22)/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3385 kcal/mol

Physical Properties
Molecular Weight: 325.349 g/mol	logS: -2.94132	SlogP: -0.585	Reactive groups: 0

Topological Properties
Globularity: 0.0666159	Sterimol/B1: 2.22493	Sterimol/B2: 3.79373	Sterimol/B3: 3.94145
Sterimol/B4: 7.38579	Sterimol/L: 14.8959

Surface and Volume Properties
Accessible surface: 536.72	Positive charged surface: 337.61	Negative charged surface: 199.11	Volume: 272.5
Hydrophobic surface: 230.381	Hydrophilic surface: 306.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.