MMsINC Database Search


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MMsINC code: MMs02228214

Type: Neutral
Formula: C₁₄H₁₅N₄S+

SMILES:

S=C(N\N=C\c1c2c([n+](cc1)CC=C)cccc2)N

InChI:

InChI=1/C14H14N4S/c1-2-8-18-9-7-11(10-16-17-14(15)19)12-5-3-4-6-13(12)18/h2-7,9-10H,1,8H2,(H2,15,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6904 kcal/mol

Physical Properties
Molecular Weight: 271.368 g/mol	logS: -3.52535	SlogP: 1.7468	Reactive groups: 0

Topological Properties
Globularity: 0.037922	Sterimol/B1: 2.46856	Sterimol/B2: 3.84337	Sterimol/B3: 4.28312
Sterimol/B4: 5.79334	Sterimol/L: 16.4126

Surface and Volume Properties
Accessible surface: 502.946	Positive charged surface: 283.806	Negative charged surface: 213.872	Volume: 262.5
Hydrophobic surface: 252.897	Hydrophilic surface: 250.049

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

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Ions/Tautomers related molecules: no related molecules available.