MMsINC Database Search


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

MMsINC code: MMs01286754

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3S/c1-3-20(4-2)15-7-5-14(6-8-15)19-18(22)13-25-17-11-9-16(10-12-17)21(23)24/h5-12H,3-4,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.512 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -5.77477	SlogP: 4.1718	Reactive groups: 0

Topological Properties
Globularity: 0.0140819	Sterimol/B1: 2.215	Sterimol/B2: 2.34179	Sterimol/B3: 3.38282
Sterimol/B4: 6.68857	Sterimol/L: 20.7723

Surface and Volume Properties
Accessible surface: 633.241	Positive charged surface: 348.943	Negative charged surface: 284.298	Volume: 338.125
Hydrophobic surface: 416.709	Hydrophilic surface: 216.532

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