MMsINC Database Search


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MMsINC code: MMs02344648

Type: Neutral
Formula: C₁₀H₁₂N₄O₄S

SMILES:

S=C1NC(=O)c2n(cnc2N1)C1COC(CO)C1O

InChI:

InChI=1/C10H12N4O4S/c15-1-5-7(16)4(2-18-5)14-3-11-8-6(14)9(17)13-10(19)12-8/h3-5,7,15-16H,1-2H2,(H2,12,13,17,19)/t4-,5-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7985 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -2.02167	SlogP: -1.2881	Reactive groups: 0

Topological Properties
Globularity: 0.09953	Sterimol/B1: 2.42226	Sterimol/B2: 3.64909	Sterimol/B3: 3.74954
Sterimol/B4: 5.55031	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 460.795	Positive charged surface: 285.387	Negative charged surface: 175.408	Volume: 230
Hydrophobic surface: 141.91	Hydrophilic surface: 318.885

Pharmacophoric Properties
Hydrogen bond donors: 4	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.