MMsINC Database Search


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

MMsINC code: MMs00251364

Type: Neutral
Formula: C₂₀H₂₁N₃S₂

SMILES:

s1c2CC(CCc2c2c1nc(nc2SCc1ncccc1)C1CC1)C

InChI:

InChI=1/C20H21N3S2/c1-12-5-8-15-16(10-12)25-20-17(15)19(22-18(23-20)13-6-7-13)24-11-14-4-2-3-9-21-14/h2-4,9,12-13H,5-8,10-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3167 kcal/mol

Physical Properties
Molecular Weight: 367.541 g/mol	logS: -6.44583	SlogP: 5.64714	Reactive groups: 0

Topological Properties
Globularity: 0.0613955	Sterimol/B1: 3.28538	Sterimol/B2: 3.95169	Sterimol/B3: 5.30802
Sterimol/B4: 8.25948	Sterimol/L: 14.6752

Surface and Volume Properties
Accessible surface: 622.922	Positive charged surface: 398.572	Negative charged surface: 218.935	Volume: 352.25
Hydrophobic surface: 494.405	Hydrophilic surface: 128.517

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.