MMsINC Database Search


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

MMsINC code: MMs01707548

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S₂

SMILES:

S(=O)(=O)(NC(CCSC)C(=O)N1CCC(CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H28N2O3S2/c1-16-9-12-23(13-10-16)21(24)20(11-14-27-2)22-28(25,26)19-8-7-17-5-3-4-6-18(17)15-19/h3-8,15-16,20,22H,9-14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0855 kcal/mol

Physical Properties
Molecular Weight: 420.598 g/mol	logS: -5.63034	SlogP: 3.4983	Reactive groups: 0

Topological Properties
Globularity: 0.146088	Sterimol/B1: 2.32165	Sterimol/B2: 4.00436	Sterimol/B3: 4.07861
Sterimol/B4: 11.3485	Sterimol/L: 17.2705

Surface and Volume Properties
Accessible surface: 676.727	Positive charged surface: 394.588	Negative charged surface: 273.562	Volume: 395
Hydrophobic surface: 528.122	Hydrophilic surface: 148.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.