MMsINC Database Search


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MMsINC code: MMs03169326

Type: Neutral
Formula: C₁₁H₁₅N₅O₃S

SMILES:

S(C)C1C(O)C(OC1n1c2ncnc(N)c2nc1)CO

InChI:

InChI=1/C11H15N5O3S/c1-20-8-7(18)5(2-17)19-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8198 kcal/mol

Physical Properties
Molecular Weight: 297.339 g/mol	logS: -2.1571	SlogP: -0.5138	Reactive groups: 0

Topological Properties
Globularity: 0.146378	Sterimol/B1: 2.10594	Sterimol/B2: 2.41356	Sterimol/B3: 5.57157
Sterimol/B4: 7.70563	Sterimol/L: 13.7849

Surface and Volume Properties
Accessible surface: 491.716	Positive charged surface: 361.133	Negative charged surface: 130.583	Volume: 255.375
Hydrophobic surface: 220.453	Hydrophilic surface: 271.263

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.