MMsINC Database Search


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

MMsINC code: MMs02787031

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

S1\C(=C/c2ccc(N(CC)CC)cc2O)\C(=O)N(C)C1=S

InChI:

InChI=1/C15H18N2O2S2/c1-4-17(5-2)11-7-6-10(12(18)9-11)8-13-14(19)16(3)15(20)21-13/h6-9,18H,4-5H2,1-3H3/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.24 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -4.45783	SlogP: 3.0694	Reactive groups: 0

Topological Properties
Globularity: 0.0506471	Sterimol/B1: 2.06993	Sterimol/B2: 2.83899	Sterimol/B3: 5.07764
Sterimol/B4: 7.25148	Sterimol/L: 15.5991

Surface and Volume Properties
Accessible surface: 549.363	Positive charged surface: 326.151	Negative charged surface: 223.211	Volume: 298.5
Hydrophobic surface: 304.179	Hydrophilic surface: 245.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.