MMsINC Database Search


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

MMsINC code: MMs01551930

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(C(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)c1nccn1C

InChI:

InChI=1/C20H21N3O2S/c1-14-9-10-17(25-3)16(13-14)22-19(24)18(15-7-5-4-6-8-15)26-20-21-11-12-23(20)2/h4-13,18H,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.883 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.79488	SlogP: 4.66392	Reactive groups: 0

Topological Properties
Globularity: 0.0913398	Sterimol/B1: 2.14921	Sterimol/B2: 4.20639	Sterimol/B3: 4.44547
Sterimol/B4: 9.07398	Sterimol/L: 16.1641

Surface and Volume Properties
Accessible surface: 646.463	Positive charged surface: 451.561	Negative charged surface: 194.902	Volume: 356
Hydrophobic surface: 564.602	Hydrophilic surface: 81.861

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.