MMsINC Database Search


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

MMsINC code: MMs01209789

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S1CC(=O)N(CC(=O)NCCN(C)C)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C17H25N3O4S/c1-19(2)8-7-18-15(21)10-20-16(22)11-25-17(20)13-9-12(23-3)5-6-14(13)24-4/h5-6,9,17H,7-8,10-11H2,1-4H3,(H,18,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9738 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.61769	SlogP: 1.0511	Reactive groups: 0

Topological Properties
Globularity: 0.179753	Sterimol/B1: 5.16779	Sterimol/B2: 5.34601	Sterimol/B3: 6.07912
Sterimol/B4: 6.13808	Sterimol/L: 16.0088

Surface and Volume Properties
Accessible surface: 647.75	Positive charged surface: 515.142	Negative charged surface: 132.608	Volume: 348.75
Hydrophobic surface: 518.19	Hydrophilic surface: 129.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01209790
COMGENEX-ZINC06777431