MMsINC Database Search


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MMsINC code: MMs02039838

Type: Ionized
Formula: C₁₁H₁₄N₃S+

SMILES:

S(CC[NH3+])c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C11H13N3S/c12-6-7-15-11-13-8-10(14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4006 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: -3.67439	SlogP: 1.4107	Reactive groups: 0

Topological Properties
Globularity: 0.0134371	Sterimol/B1: 2.55581	Sterimol/B2: 2.66948	Sterimol/B3: 3.56541
Sterimol/B4: 4.02898	Sterimol/L: 16.3507

Surface and Volume Properties
Accessible surface: 460.303	Positive charged surface: 318.827	Negative charged surface: 141.476	Volume: 219.625
Hydrophobic surface: 298.367	Hydrophilic surface: 161.936

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:

MMs02039836
IFLAB-ZINC04315968