MMsINC Database Search


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

MMsINC code: MMs02537158

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H21N3O3S/c22-18(20-13-16-8-4-5-11-19-16)15-7-6-12-21(14-15)25(23,24)17-9-2-1-3-10-17/h1-5,8-11,15H,6-7,12-14H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3311 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -2.44255	SlogP: 2.0651	Reactive groups: 0

Topological Properties
Globularity: 0.114549	Sterimol/B1: 2.51028	Sterimol/B2: 3.70847	Sterimol/B3: 4.6085
Sterimol/B4: 8.08669	Sterimol/L: 15.5513

Surface and Volume Properties
Accessible surface: 602.195	Positive charged surface: 373.538	Negative charged surface: 228.657	Volume: 332.375
Hydrophobic surface: 490.787	Hydrophilic surface: 111.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.