MMsINC Database Search


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MMsINC code: MMs03225476

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S=C(NCCc1ccccc1)NCC=C

InChI:

InChI=1/C12H16N2S/c1-2-9-13-12(15)14-10-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2419 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.14657	SlogP: 1.87917	Reactive groups: 1

Topological Properties
Globularity: 0.0456526	Sterimol/B1: 3.20812	Sterimol/B2: 3.22847	Sterimol/B3: 4.21315
Sterimol/B4: 4.40396	Sterimol/L: 16.8589

Surface and Volume Properties
Accessible surface: 487.621	Positive charged surface: 284.106	Negative charged surface: 203.515	Volume: 231.5
Hydrophobic surface: 330.355	Hydrophilic surface: 157.266

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.