MMsINC Database Search


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MMsINC code: MMs00619190

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.291 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -4.97979	SlogP: 3.13366	Reactive groups: 0

Topological Properties
Globularity: 0.00582771	Sterimol/B1: 1.97167	Sterimol/B2: 2.33529	Sterimol/B3: 2.51221
Sterimol/B4: 6.75778	Sterimol/L: 17.1512

Surface and Volume Properties
Accessible surface: 545.207	Positive charged surface: 322.701	Negative charged surface: 222.506	Volume: 288.125
Hydrophobic surface: 436.173	Hydrophilic surface: 109.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.