MMsINC Database Search


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MMsINC code: MMs03449971

Type: Neutral
Formula: C₁₅H₁₆N₄OS₂

SMILES:

S(C)c1nc(SC(C)c2ncc3occ(c3c2)C)nc(N)c1

InChI:

InChI=1/C15H16N4OS2/c1-8-7-20-12-6-17-11(4-10(8)12)9(2)22-15-18-13(16)5-14(19-15)21-3/h4-7,9H,1-3H3,(H2,16,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.406 kcal/mol

Physical Properties
Molecular Weight: 332.452 g/mol	logS: -5.87137	SlogP: 4.17912	Reactive groups: 0

Topological Properties
Globularity: 0.0240885	Sterimol/B1: 2.36273	Sterimol/B2: 3.44709	Sterimol/B3: 3.65579
Sterimol/B4: 7.37006	Sterimol/L: 16.0557

Surface and Volume Properties
Accessible surface: 571.764	Positive charged surface: 339.662	Negative charged surface: 226.296	Volume: 299.25
Hydrophobic surface: 379.525	Hydrophilic surface: 192.239

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

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.