MMsINC Database Search


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MMsINC code: MMs00434848

Type: Neutral
Formula: C₁₄H₂₁N₃S+2

SMILES:

S(C([NH3+])[NH3+])c1c2cc(ccc2nc(C)c1CC)C

InChI:

InChI=1/C14H19N3S/c1-4-10-9(3)17-12-6-5-8(2)7-11(12)13(10)18-14(15)16/h5-7,14H,4,15-16H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8692 kcal/mol

Physical Properties
Molecular Weight: 263.409 g/mol	logS: -3.22825	SlogP: 1.27351	Reactive groups: 0

Topological Properties
Globularity: 0.188408	Sterimol/B1: 2.24088	Sterimol/B2: 4.38092	Sterimol/B3: 5.22625
Sterimol/B4: 5.83129	Sterimol/L: 12.7366

Surface and Volume Properties
Accessible surface: 484.873	Positive charged surface: 336.409	Negative charged surface: 145.865	Volume: 270.5
Hydrophobic surface: 328.001	Hydrophilic surface: 156.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00434850
ASINEX-ZINC05007553