MMsINC Database Search


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

MMsINC code: MMs01487052

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S₂

SMILES:

s1cccc1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C18H21N3O4S2/c1-14-4-6-15(7-5-14)27(24,25)21-10-8-20(9-11-21)17(22)13-19-18(23)16-3-2-12-26-16/h2-7,12H,8-11,13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.91 kcal/mol

Physical Properties
Molecular Weight: 407.515 g/mol	logS: -3.73492	SlogP: 1.31942	Reactive groups: 0

Topological Properties
Globularity: 0.0655598	Sterimol/B1: 2.40814	Sterimol/B2: 3.11993	Sterimol/B3: 4.76753
Sterimol/B4: 7.48487	Sterimol/L: 20.646

Surface and Volume Properties
Accessible surface: 659.345	Positive charged surface: 362.641	Negative charged surface: 296.705	Volume: 358.25
Hydrophobic surface: 524.74	Hydrophilic surface: 134.605

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