MMsINC Database Search


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MMsINC code: MMs03013790

Type: Neutral
Formula: C₁₄H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H17N5O2S/c1-21-10-4-2-9(3-5-10)7-17-13(20)8-22-14-18-11(15)6-12(16)19-14/h2-6H,7-8H2,1H3,(H,17,20)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5098 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -3.96601	SlogP: 1.3245	Reactive groups: 0

Topological Properties
Globularity: 0.0329467	Sterimol/B1: 2.92287	Sterimol/B2: 3.04441	Sterimol/B3: 4.57456
Sterimol/B4: 6.4609	Sterimol/L: 19.4737

Surface and Volume Properties
Accessible surface: 594.4	Positive charged surface: 408.816	Negative charged surface: 185.584	Volume: 290.625
Hydrophobic surface: 311.85	Hydrophilic surface: 282.55

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.