MMsINC Database Search


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

MMsINC code: MMs00130307

Type: Neutral
Formula: C₁₈H₁₉N₃S₂

SMILES:

s1c2CC(CCc2c2c1nc(nc2SCc1ncccc1)C)C

InChI:

InChI=1/C18H19N3S2/c1-11-6-7-14-15(9-11)23-18-16(14)17(20-12(2)21-18)22-10-13-5-3-4-8-19-13/h3-5,8,11H,6-7,9-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0962 kcal/mol

Physical Properties
Molecular Weight: 341.503 g/mol	logS: -6.14433	SlogP: 5.07816	Reactive groups: 0

Topological Properties
Globularity: 0.0561435	Sterimol/B1: 2.27588	Sterimol/B2: 3.54543	Sterimol/B3: 3.74353
Sterimol/B4: 10.2497	Sterimol/L: 15.1711

Surface and Volume Properties
Accessible surface: 592.143	Positive charged surface: 390.021	Negative charged surface: 196.804	Volume: 322.375
Hydrophobic surface: 499.645	Hydrophilic surface: 92.498

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.