MMsINC Database Search


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MMsINC code: MMs02418466

Type: Neutral
Formula: C₁₀H₁₃N₅O₄S₂

SMILES:

S=C1N=C(NC=2N(C3OC(CO)C(O)C3O)C(=S)NC1=2)N

InChI:

InChI=1/C10H13N5O4S2/c11-9-13-6-3(7(20)14-9)12-10(21)15(6)8-5(18)4(17)2(1-16)19-8/h2,4-5,8,16-18H,1H2,(H,12,21)(H3,11,13,14,20)/t2-,4+,5+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.131 kcal/mol

Physical Properties
Molecular Weight: 331.377 g/mol	logS: -3.36221	SlogP: -2.9701	Reactive groups: 0

Topological Properties
Globularity: 0.128874	Sterimol/B1: 3.16596	Sterimol/B2: 3.96107	Sterimol/B3: 5.0087
Sterimol/B4: 5.43034	Sterimol/L: 13.5756

Surface and Volume Properties
Accessible surface: 496.735	Positive charged surface: 311.691	Negative charged surface: 185.044	Volume: 259.875
Hydrophobic surface: 103.712	Hydrophilic surface: 393.023

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.