MMsINC Database Search


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MMsINC code: MMs02449718

Type: Neutral
Formula: C₁₂H₁₇N₅O₄S₂

SMILES:

S(C)c1nc(nc2n(C3OC(CO)C(O)C3O)c(SC)nc12)N

InChI:

InChI=1/C12H17N5O4S2/c1-22-9-5-8(15-11(13)16-9)17(12(14-5)23-2)10-7(20)6(19)4(3-18)21-10/h4,6-7,10,18-20H,3H2,1-2H3,(H2,13,15,16)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1158 kcal/mol

Physical Properties
Molecular Weight: 359.431 g/mol	logS: -4.20896	SlogP: -0.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0854959	Sterimol/B1: 2.79032	Sterimol/B2: 3.74105	Sterimol/B3: 3.91586
Sterimol/B4: 9.03466	Sterimol/L: 13.8633

Surface and Volume Properties
Accessible surface: 548.497	Positive charged surface: 375.348	Negative charged surface: 173.15	Volume: 296
Hydrophobic surface: 254.958	Hydrophilic surface: 293.539

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.