MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02006003

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S1C2C(CCCC2)=C(C(=O)NCC=C)C1=N

InChI:

InChI=1/C12H16N2OS/c1-2-7-14-12(15)10-8-5-3-4-6-9(8)16-11(10)13/h2,9,13H,1,3-7H2,(H,14,15)/b13-11-/t9-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6821 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -3.46265	SlogP: 2.25187	Reactive groups: 0

Topological Properties
Globularity: 0.0627602	Sterimol/B1: 2.25677	Sterimol/B2: 3.57474	Sterimol/B3: 3.97887
Sterimol/B4: 5.43979	Sterimol/L: 14.0408

Surface and Volume Properties
Accessible surface: 448.605	Positive charged surface: 294.562	Negative charged surface: 154.043	Volume: 229.625
Hydrophobic surface: 265.034	Hydrophilic surface: 183.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02006004
IFLAB-ZINC03866577