MMsINC Database Search


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MMsINC code: MMs00052212

Type: Neutral
Formula: C₁₁H₁₇N₂S+

SMILES:

S(C)c1ccccc1N1CC[NH2+]CC1

InChI:

InChI=1/C11H16N2S/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0747 kcal/mol

Physical Properties
Molecular Weight: 209.337 g/mol	logS: -2.22508	SlogP: 0.7919	Reactive groups: 0

Topological Properties
Globularity: 0.13041	Sterimol/B1: 2.49349	Sterimol/B2: 3.28089	Sterimol/B3: 3.65596
Sterimol/B4: 7.60675	Sterimol/L: 11.4902

Surface and Volume Properties
Accessible surface: 418.049	Positive charged surface: 310.803	Negative charged surface: 107.246	Volume: 217.75
Hydrophobic surface: 327.15	Hydrophilic surface: 90.899

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

MMs00052213
APOLLO-ZINC02390002