MMsINC Database Search


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MMsINC code: MMs01083154

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S=C(NCCc1ccccc1)NCC

InChI:

InChI=1/C11H16N2S/c1-2-12-11(14)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9887 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -2.97755	SlogP: 1.71307	Reactive groups: 1

Topological Properties
Globularity: 0.05239	Sterimol/B1: 3.04439	Sterimol/B2: 3.61945	Sterimol/B3: 3.62116
Sterimol/B4: 4.48767	Sterimol/L: 15.9149

Surface and Volume Properties
Accessible surface: 457.635	Positive charged surface: 286.818	Negative charged surface: 170.816	Volume: 219.25
Hydrophobic surface: 337.406	Hydrophilic surface: 120.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.