MMsINC Database Search


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MMsINC code: MMs02390876

Type: Neutral
Formula: C₁₃H₁₆N₄O₄S

SMILES:

S=C1N=CNc2n(cnc12)C1OC(C2OC(OC12)(C)C)CO

InChI:

InChI=1/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)/t6-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.079 kcal/mol

Physical Properties
Molecular Weight: 324.361 g/mol	logS: -3.41759	SlogP: 0.5177	Reactive groups: 0

Topological Properties
Globularity: 0.222237	Sterimol/B1: 2.20057	Sterimol/B2: 3.31471	Sterimol/B3: 5.54443
Sterimol/B4: 7.90366	Sterimol/L: 13.4777

Surface and Volume Properties
Accessible surface: 518.59	Positive charged surface: 335.944	Negative charged surface: 182.646	Volume: 278
Hydrophobic surface: 250.037	Hydrophilic surface: 268.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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.