MMsINC Database Search


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

MMsINC code: MMs01976575

Type: Neutral
Formula: C₁₄H₁₉NS

SMILES:

S=C(N1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H19NS/c1-11-3-5-13(6-4-11)14(16)15-9-7-12(2)8-10-15/h3-6,12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3642 kcal/mol

Physical Properties
Molecular Weight: 233.379 g/mol	logS: -4.64021	SlogP: 3.40242	Reactive groups: 0

Topological Properties
Globularity: 0.0886836	Sterimol/B1: 2.89243	Sterimol/B2: 3.14129	Sterimol/B3: 3.59102
Sterimol/B4: 6.54188	Sterimol/L: 14.3246

Surface and Volume Properties
Accessible surface: 468.999	Positive charged surface: 297.367	Negative charged surface: 171.632	Volume: 244
Hydrophobic surface: 387.67	Hydrophilic surface: 81.329

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.