MMsINC Database Search


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MMsINC code: MMs01661573

Type: Ionized
Formula: C₁₈H₃₁N₄O₂S₂+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=S)N2CC[NH+](CC2)CC)c(cc1)C

InChI:

InChI=1/C18H30N4O2S2/c1-5-20-10-12-21(13-11-20)18(25)19-17-14-16(9-8-15(17)4)26(23,24)22(6-2)7-3/h8-9,14H,5-7,10-13H2,1-4H3,(H,19,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1256 kcal/mol

Physical Properties
Molecular Weight: 399.604 g/mol	logS: -3.85378	SlogP: 0.94272	Reactive groups: 0

Topological Properties
Globularity: 0.179554	Sterimol/B1: 2.44413	Sterimol/B2: 2.77989	Sterimol/B3: 7.05677
Sterimol/B4: 8.80737	Sterimol/L: 15.7158

Surface and Volume Properties
Accessible surface: 653.595	Positive charged surface: 437.271	Negative charged surface: 216.324	Volume: 389.75
Hydrophobic surface: 449.998	Hydrophilic surface: 203.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01661572
ENAMINE-ZINC06318753