MMsINC Database Search


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MMsINC code: MMs01242699

Type: Neutral
Formula: C₁₀H₁₃N₂S+

SMILES:

S=C(Nc1ccccc1)CC(=[NH2+])C

InChI:

InChI=1/C10H12N2S/c1-8(11)7-10(13)12-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,12,13)/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5631 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -3.21893	SlogP: 1.036	Reactive groups: 1

Topological Properties
Globularity: 0.072242	Sterimol/B1: 3.63785	Sterimol/B2: 3.7206	Sterimol/B3: 3.93142
Sterimol/B4: 4.07172	Sterimol/L: 13.4033

Surface and Volume Properties
Accessible surface: 419.697	Positive charged surface: 243.261	Negative charged surface: 176.436	Volume: 199
Hydrophobic surface: 294.08	Hydrophilic surface: 125.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01242701
ENAMINE-ZINC01563431