MMsINC Database Search


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

MMsINC code: MMs03802164

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(/CCC)\c1ccccc1

InChI:

InChI=1/C18H21N3S/c1-3-7-17(15-8-5-4-6-9-15)20-21-18(22)19-16-12-10-14(2)11-13-16/h4-6,8-13H,3,7H2,1-2H3,(H2,19,21,22)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.574 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -5.96747	SlogP: 4.48582	Reactive groups: 0

Topological Properties
Globularity: 0.0483984	Sterimol/B1: 2.16954	Sterimol/B2: 2.45711	Sterimol/B3: 4.0793
Sterimol/B4: 9.23346	Sterimol/L: 16.4961

Surface and Volume Properties
Accessible surface: 606.72	Positive charged surface: 352.869	Negative charged surface: 253.851	Volume: 319
Hydrophobic surface: 497.313	Hydrophilic surface: 109.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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.