MMsINC Database Search


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MMsINC code: MMs03013789

Type: Neutral
Formula: C₁₅H₁₉N₅O₂S

SMILES:

S(CC(=O)NCCc1ccc(OC)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C15H19N5O2S/c1-22-11-4-2-10(3-5-11)6-7-18-14(21)9-23-15-19-12(16)8-13(17)20-15/h2-5,8H,6-7,9H2,1H3,(H,18,21)(H4,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8362 kcal/mol

Physical Properties
Molecular Weight: 333.416 g/mol	logS: -4.02748	SlogP: 1.10057	Reactive groups: 0

Topological Properties
Globularity: 0.0260219	Sterimol/B1: 2.69737	Sterimol/B2: 3.33808	Sterimol/B3: 4.68757
Sterimol/B4: 5.16273	Sterimol/L: 21.5679

Surface and Volume Properties
Accessible surface: 622.863	Positive charged surface: 431.323	Negative charged surface: 191.54	Volume: 309
Hydrophobic surface: 343.737	Hydrophilic surface: 279.126

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

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.