MMsINC Database Search


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MMsINC code: MMs03304470

Type: Neutral
Formula: C₁₂H₁₇N₅O₂S

SMILES:

S(CC1CC(n2c3ncnc(N)c3nc2)C(O)C1O)C

InChI:

InChI=1/C12H17N5O2S/c1-20-3-6-2-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9779 kcal/mol

Physical Properties
Molecular Weight: 295.367 g/mol	logS: -2.41183	SlogP: 0.1498	Reactive groups: 0

Topological Properties
Globularity: 0.0882248	Sterimol/B1: 2.4443	Sterimol/B2: 3.59513	Sterimol/B3: 3.79301
Sterimol/B4: 5.44359	Sterimol/L: 16.6708

Surface and Volume Properties
Accessible surface: 512.965	Positive charged surface: 374.347	Negative charged surface: 138.618	Volume: 265
Hydrophobic surface: 246.99	Hydrophilic surface: 265.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.