MMsINC Database Search


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MMsINC code: MMs02427274

Type: Neutral
Formula: C₉H₁₃N₂S+

SMILES:

SCC(=[NH2+])NCc1ccccc1

InChI:

InChI=1/C9H12N2S/c10-9(7-12)11-6-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2569 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: -2.69584	SlogP: 0.13	Reactive groups: 1

Topological Properties
Globularity: 0.125664	Sterimol/B1: 3.35796	Sterimol/B2: 3.52684	Sterimol/B3: 3.65021
Sterimol/B4: 3.66344	Sterimol/L: 13.4829

Surface and Volume Properties
Accessible surface: 412.298	Positive charged surface: 259.688	Negative charged surface: 152.611	Volume: 184.375
Hydrophobic surface: 287.737	Hydrophilic surface: 124.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02427275
NCID-ZINC05007993