MMsINC Database Search


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MMsINC code: MMs00255534

Type: Neutral
Formula: C₁₂H₁₇N₃S

SMILES:

S=C(Nc1ccc(N(C)C)cc1)NCC=C

InChI:

InChI=1/C12H17N3S/c1-4-9-13-12(16)14-10-5-7-11(8-6-10)15(2)3/h4-8H,1,9H2,2-3H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5081 kcal/mol

Physical Properties
Molecular Weight: 235.355 g/mol	logS: -3.06847	SlogP: 2.225	Reactive groups: 0

Topological Properties
Globularity: 0.0202718	Sterimol/B1: 2.06785	Sterimol/B2: 2.45902	Sterimol/B3: 3.58922
Sterimol/B4: 5.88844	Sterimol/L: 16.6673

Surface and Volume Properties
Accessible surface: 483.733	Positive charged surface: 333.228	Negative charged surface: 150.505	Volume: 241.125
Hydrophobic surface: 337.353	Hydrophilic surface: 146.38

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