MMsINC Database Search


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MMsINC code: MMs00137629

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CCCN=C1Nc1cc(ccc1C)C

InChI:

InChI=1/C12H16N2S/c1-9-4-5-10(2)11(8-9)14-12-13-6-3-7-15-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7434 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.71458	SlogP: 3.20824	Reactive groups: 0

Topological Properties
Globularity: 0.0814377	Sterimol/B1: 1.98206	Sterimol/B2: 2.59966	Sterimol/B3: 3.73945
Sterimol/B4: 7.68597	Sterimol/L: 12.2982

Surface and Volume Properties
Accessible surface: 441.797	Positive charged surface: 307.384	Negative charged surface: 134.413	Volume: 221.625
Hydrophobic surface: 385.223	Hydrophilic surface: 56.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.