MMsINC Database Search


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MMsINC code: MMs02139885

Type: Neutral
Formula: C₁₄H₁₈N₂S₂

SMILES:

S1C=C(N(CCc2ncccc2)C1=S)C(C)(C)C

InChI:

InChI=1/C14H18N2S2/c1-14(2,3)12-10-18-13(17)16(12)9-7-11-6-4-5-8-15-11/h4-6,8,10H,7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.668 kcal/mol

Physical Properties
Molecular Weight: 278.444 g/mol	logS: -3.40493	SlogP: 3.84527	Reactive groups: 0

Topological Properties
Globularity: 0.136324	Sterimol/B1: 2.54488	Sterimol/B2: 3.02451	Sterimol/B3: 3.939
Sterimol/B4: 8.08287	Sterimol/L: 13.0385

Surface and Volume Properties
Accessible surface: 482.984	Positive charged surface: 259.464	Negative charged surface: 223.52	Volume: 269.625
Hydrophobic surface: 322.558	Hydrophilic surface: 160.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.