MMsINC Database Search


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

MMsINC code: MMs03232477

Type: Neutral
Formula: C₁₂H₁₇NS

SMILES:

S=C(N(Cc1ccccc1)C)C(C)C

InChI:

InChI=1/C12H17NS/c1-10(2)12(14)13(3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3213 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -3.30782	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.111409	Sterimol/B1: 2.40386	Sterimol/B2: 2.58156	Sterimol/B3: 4.16947
Sterimol/B4: 5.76541	Sterimol/L: 12.2327

Surface and Volume Properties
Accessible surface: 421.176	Positive charged surface: 264.99	Negative charged surface: 156.186	Volume: 221.25
Hydrophobic surface: 336.289	Hydrophilic surface: 84.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.