MMsINC Database Search


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MMsINC code: MMs01029840

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

s1c2cc(n(c2cc1CC)C)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3OS/c1-3-12-7-13-15(21-12)8-14(19(13)2)16(20)18-10-11-5-4-6-17-9-11/h4-9H,3,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1521 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -2.51531	SlogP: 3.75277	Reactive groups: 0

Topological Properties
Globularity: 0.0400197	Sterimol/B1: 2.76737	Sterimol/B2: 2.86511	Sterimol/B3: 4.44299
Sterimol/B4: 6.14148	Sterimol/L: 17.7677

Surface and Volume Properties
Accessible surface: 562.089	Positive charged surface: 376.898	Negative charged surface: 185.19	Volume: 287.875
Hydrophobic surface: 475.615	Hydrophilic surface: 86.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.