MMsINC Database Search


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MMsINC code: MMs02414568

Type: Neutral
Formula: C₁₁H₁₄N₄O₅S

SMILES:

S=C1N=CNc2n(cnc12)C1OC(C(O)CO)C(O)C1O

InChI:

InChI=1/C11H14N4O5S/c16-1-4(17)8-6(18)7(19)11(20-8)15-3-14-5-9(15)12-2-13-10(5)21/h2-4,6-8,11,16-19H,1H2,(H,12,13,21)/t4-,6+,7-,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.108 kcal/mol

Physical Properties
Molecular Weight: 314.322 g/mol	logS: -1.66547	SlogP: -1.9197	Reactive groups: 0

Topological Properties
Globularity: 0.082571	Sterimol/B1: 2.67114	Sterimol/B2: 4.11191	Sterimol/B3: 4.5078
Sterimol/B4: 5.78864	Sterimol/L: 14.2437

Surface and Volume Properties
Accessible surface: 487.759	Positive charged surface: 317.296	Negative charged surface: 170.463	Volume: 253.75
Hydrophobic surface: 164.848	Hydrophilic surface: 322.911

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.