MMsINC Database Search


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

MMsINC code: MMs01010438

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=C2C)CCC

InChI:

InChI=1/C18H21N3O2S/c1-4-10-24(22,23)20-16-11-15(8-7-13(16)2)17-12-21-9-5-6-14(3)18(21)19-17/h5-9,11-12,20H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4789 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.55528	SlogP: 3.89782	Reactive groups: 0

Topological Properties
Globularity: 0.10941	Sterimol/B1: 2.03758	Sterimol/B2: 2.56721	Sterimol/B3: 5.9438
Sterimol/B4: 9.0481	Sterimol/L: 14.3894

Surface and Volume Properties
Accessible surface: 608.253	Positive charged surface: 346.667	Negative charged surface: 261.586	Volume: 327
Hydrophobic surface: 489.495	Hydrophilic surface: 118.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.