MMsINC Database Search


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MMsINC code: MMs01664909

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1ncccc1C)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H19N3S/c1-11(2)13-6-8-14(9-7-13)18-16(20)19-15-12(3)5-4-10-17-15/h4-11H,1-3H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.743 kcal/mol

Physical Properties
Molecular Weight: 285.415 g/mol	logS: -5.18664	SlogP: 4.32232	Reactive groups: 0

Topological Properties
Globularity: 0.034159	Sterimol/B1: 1.9855	Sterimol/B2: 3.20812	Sterimol/B3: 3.3582
Sterimol/B4: 6.66779	Sterimol/L: 17.0007

Surface and Volume Properties
Accessible surface: 538.173	Positive charged surface: 349.288	Negative charged surface: 188.886	Volume: 286.75
Hydrophobic surface: 413.317	Hydrophilic surface: 124.856

Pharmacophoric Properties
Hydrogen bond donors: 2	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.