MMsINC Database Search


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MMsINC code: MMs02818613

Type: Neutral
Formula: C₁₄H₂₁N₅OS₂

SMILES:

S(CC)C1CC(OC1CSCC)n1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H21N5OS2/c1-3-21-6-9-10(22-4-2)5-11(20-9)19-8-18-12-13(15)16-7-17-14(12)19/h7-11H,3-6H2,1-2H3,(H2,15,16,17)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5388 kcal/mol

Physical Properties
Molecular Weight: 339.488 g/mol	logS: -4.41025	SlogP: 2.6663	Reactive groups: 0

Topological Properties
Globularity: 0.0626739	Sterimol/B1: 2.3198	Sterimol/B2: 3.04496	Sterimol/B3: 3.56438
Sterimol/B4: 11.3075	Sterimol/L: 16.3686

Surface and Volume Properties
Accessible surface: 611.352	Positive charged surface: 455.577	Negative charged surface: 155.775	Volume: 313.5
Hydrophobic surface: 345.802	Hydrophilic surface: 265.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.