MMsINC Database Search


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MMsINC code: MMs00088910

Type: Neutral
Formula: C₁₅H₂₅N₃S+2

SMILES:

S(CC[NH+](CC)CC)c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C15H23N3S/c1-5-18(6-2)7-8-19-15-16-13-9-11(3)12(4)10-14(13)17-15/h9-10H,5-8H2,1-4H3,(H,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2182 kcal/mol

Physical Properties
Molecular Weight: 279.452 g/mol	logS: -4.87909	SlogP: 1.61564	Reactive groups: 0

Topological Properties
Globularity: 0.0644281	Sterimol/B1: 2.1602	Sterimol/B2: 2.57948	Sterimol/B3: 5.83529
Sterimol/B4: 6.1786	Sterimol/L: 16.4604

Surface and Volume Properties
Accessible surface: 576.413	Positive charged surface: 412.183	Negative charged surface: 164.23	Volume: 299.5
Hydrophobic surface: 411.469	Hydrophilic surface: 164.944

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

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Ions/Tautomers related molecules

MMs00088911
ASINEX-ZINC00191590