MMsINC Database Search


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MMsINC code: MMs00728377

Type: Neutral
Formula: C₁₆H₁₉N₅O₃S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C(OCC)=O)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C16H19N5O3S/c1-3-24-15(23)10-4-6-11(7-5-10)19-14(22)9(2)25-16-20-12(17)8-13(18)21-16/h4-9H,3H2,1-2H3,(H,19,22)(H4,17,18,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4319 kcal/mol

Physical Properties
Molecular Weight: 361.426 g/mol	logS: -5.00774	SlogP: 1.937	Reactive groups: 0

Topological Properties
Globularity: 0.030614	Sterimol/B1: 2.52968	Sterimol/B2: 3.68755	Sterimol/B3: 4.60426
Sterimol/B4: 4.73454	Sterimol/L: 21.6702

Surface and Volume Properties
Accessible surface: 636.322	Positive charged surface: 410.198	Negative charged surface: 226.125	Volume: 327.625
Hydrophobic surface: 317.491	Hydrophilic surface: 318.831

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.