MMsINC Database Search


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MMsINC code: MMs03396950

Type: Neutral
Formula: C₁₄H₁₆N₅S+

SMILES:

S(CC)c1[nH]c2c([n+](cnc2N)Cc2ccccc2)n1

InChI:

InChI=1/C14H15N5S/c1-2-20-14-17-11-12(15)16-9-19(13(11)18-14)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H2,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.16889 kcal/mol

Physical Properties
Molecular Weight: 286.383 g/mol	logS: -5.09195	SlogP: 2.2543	Reactive groups: 0

Topological Properties
Globularity: 0.127848	Sterimol/B1: 3.59608	Sterimol/B2: 3.67646	Sterimol/B3: 3.84049
Sterimol/B4: 8.16793	Sterimol/L: 13.3326

Surface and Volume Properties
Accessible surface: 514.776	Positive charged surface: 333.596	Negative charged surface: 181.179	Volume: 272.25
Hydrophobic surface: 300.577	Hydrophilic surface: 214.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.