MMsINC Database Search


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MMsINC code: MMs03349279

Type: Neutral
Formula: C₁₆H₁₉N₃S

SMILES:

S=C(Nc1ccc(cc1)C(C)C)Nc1ncc(cc1)C

InChI:

InChI=1/C16H19N3S/c1-11(2)13-5-7-14(8-6-13)18-16(20)19-15-9-4-12(3)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)=112.966 kcal/mol

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

Topological Properties
Globularity: 0.0307131	Sterimol/B1: 2.40157	Sterimol/B2: 3.13597	Sterimol/B3: 3.36256
Sterimol/B4: 5.57261	Sterimol/L: 17.8424

Surface and Volume Properties
Accessible surface: 549.62	Positive charged surface: 356.215	Negative charged surface: 193.405	Volume: 286.25
Hydrophobic surface: 413.626	Hydrophilic surface: 135.994

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.