MMsINC Database Search


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MMsINC code: MMs00996196

Type: Neutral
Formula: C₁₆H₁₇N₅OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H17N5OS/c1-21(2)12-7-5-11(6-8-12)18-14(22)10-23-16-19-13-4-3-9-17-15(13)20-16/h3-9H,10H2,1-2H3,(H,18,22)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4515 kcal/mol

Physical Properties
Molecular Weight: 327.412 g/mol	logS: -5.33048	SlogP: 2.7547	Reactive groups: 0

Topological Properties
Globularity: 0.00975925	Sterimol/B1: 2.18063	Sterimol/B2: 2.28767	Sterimol/B3: 3.21327
Sterimol/B4: 5.60686	Sterimol/L: 20.7916

Surface and Volume Properties
Accessible surface: 587.513	Positive charged surface: 409.023	Negative charged surface: 178.49	Volume: 307.125
Hydrophobic surface: 432.723	Hydrophilic surface: 154.79

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.