MMsINC Database Search


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MMsINC code: MMs02424313

Type: Neutral
Formula: C₁₂H₁₆N₄O₄S

SMILES:

S(C)c1ncnc2n(cnc12)CC1OC(CO)C(O)C1O

InChI:

InChI=1/C12H16N4O4S/c1-21-12-8-11(13-4-14-12)16(5-15-8)2-6-9(18)10(19)7(3-17)20-6/h4-7,9-10,17-19H,2-3H2,1H3/t6-,7-,9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.343 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -2.38247	SlogP: -0.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0651431	Sterimol/B1: 2.63887	Sterimol/B2: 3.79226	Sterimol/B3: 4.75311
Sterimol/B4: 5.81168	Sterimol/L: 14.8676

Surface and Volume Properties
Accessible surface: 518.222	Positive charged surface: 385.809	Negative charged surface: 132.413	Volume: 269.5
Hydrophobic surface: 280.599	Hydrophilic surface: 237.623

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.