MMsINC Database Search


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

MMsINC code: MMs02939406

Type: Ionized
Formula: C₁₇H₂₁N₄O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)Nc2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H22N4O2S2/c1-3-21(4-2)15-9-5-13(6-10-15)19-17(24)20-14-7-11-16(12-8-14)25(18,22)23/h5-12H,3-4H2,1-2H3,(H4,18,19,20,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5842 kcal/mol

Physical Properties
Molecular Weight: 377.513 g/mol	logS: -5.30152	SlogP: 3.3133	Reactive groups: 0

Topological Properties
Globularity: 0.0365229	Sterimol/B1: 2.38121	Sterimol/B2: 3.21978	Sterimol/B3: 4.34649
Sterimol/B4: 6.50882	Sterimol/L: 19.6998

Surface and Volume Properties
Accessible surface: 649.738	Positive charged surface: 343.441	Negative charged surface: 306.297	Volume: 351.5
Hydrophobic surface: 406.269	Hydrophilic surface: 243.469

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs02939405
PUBCHEM-ZINC02852925