MMsINC Database Search


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MMsINC code: MMs00088912

Type: Ionized
Formula: C₁₅H₂₄N₃S+

SMILES:

S(CC[NH+](CC)CC)c1[nH]c2cc(C)c(cc2n1)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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3362 kcal/mol

Physical Properties
Molecular Weight: 278.444 g/mol	logS: -4.90348	SlogP: 2.19654	Reactive groups: 0

Topological Properties
Globularity: 0.0456694	Sterimol/B1: 2.11958	Sterimol/B2: 3.47925	Sterimol/B3: 5.23517
Sterimol/B4: 5.48219	Sterimol/L: 16.7217

Surface and Volume Properties
Accessible surface: 567.035	Positive charged surface: 387.702	Negative charged surface: 179.333	Volume: 295
Hydrophobic surface: 421.168	Hydrophilic surface: 145.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00088910
ASINEX-ZINC00191590