MMsINC Database Search


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

MMsINC code: MMs00516181

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1cc2c(CCCC2)c1C(=O)N1CCN(CC1)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H21N3O2S/c24-19(18-15-6-2-1-5-14(15)13-26-18)22-9-11-23(12-10-22)20-21-16-7-3-4-8-17(16)25-20/h3-4,7-8,13H,1-2,5-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.101 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.58337	SlogP: 3.73044	Reactive groups: 0

Topological Properties
Globularity: 0.0766944	Sterimol/B1: 3.60811	Sterimol/B2: 3.82945	Sterimol/B3: 5.32304
Sterimol/B4: 5.68402	Sterimol/L: 18.2886

Surface and Volume Properties
Accessible surface: 614.156	Positive charged surface: 423.232	Negative charged surface: 190.924	Volume: 342.75
Hydrophobic surface: 541.053	Hydrophilic surface: 73.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.