MMsINC Database Search


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MMsINC code: MMs02438980

Type: Neutral
Formula: C₁₂H₁₄N₄O₄S

SMILES:

S=C(N)c1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C12H14N4O4S/c13-10(21)6-2-16(11-5(6)1-14-4-15-11)12-9(19)8(18)7(3-17)20-12/h1-2,4,7-9,12,17-19H,3H2,(H2,13,21)/t7-,8+,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5076 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -2.57881	SlogP: -1.2275	Reactive groups: 0

Topological Properties
Globularity: 0.0929595	Sterimol/B1: 3.39442	Sterimol/B2: 3.7639	Sterimol/B3: 4.61167
Sterimol/B4: 6.39698	Sterimol/L: 13.4139

Surface and Volume Properties
Accessible surface: 501.771	Positive charged surface: 331.669	Negative charged surface: 164.015	Volume: 259.625
Hydrophobic surface: 167.543	Hydrophilic surface: 334.228

Pharmacophoric Properties
Hydrogen bond donors: 4	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.