MMsINC Database Search


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MMsINC code: MMs02816024

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

S\1c2c(N(CCCC)/C/1=N\N=Nc1ccccc1)cccc2

InChI:

InChI=1/C17H18N4S/c1-2-3-13-21-15-11-7-8-12-16(15)22-17(21)19-20-18-14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3/b19-17+,20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3141 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -5.22564	SlogP: 5.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0713625	Sterimol/B1: 2.24581	Sterimol/B2: 2.31236	Sterimol/B3: 4.82016
Sterimol/B4: 8.08714	Sterimol/L: 16.4286

Surface and Volume Properties
Accessible surface: 549.076	Positive charged surface: 295.026	Negative charged surface: 252.008	Volume: 303.625
Hydrophobic surface: 447.044	Hydrophilic surface: 102.032

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.