MMsINC Database Search


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MMsINC code: MMs01561238

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

S=C(Nc1cc(ccc1C)C)N\N=C(\CC)/c1ccccc1

InChI:

InChI=1/C18H21N3S/c1-4-16(15-8-6-5-7-9-15)20-21-18(22)19-17-12-13(2)10-11-14(17)3/h5-12H,4H2,1-3H3,(H2,19,21,22)/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.185 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -5.61272	SlogP: 4.40414	Reactive groups: 0

Topological Properties
Globularity: 0.052959	Sterimol/B1: 2.44285	Sterimol/B2: 3.20222	Sterimol/B3: 3.84228
Sterimol/B4: 7.94889	Sterimol/L: 16.4487

Surface and Volume Properties
Accessible surface: 589.254	Positive charged surface: 326.373	Negative charged surface: 262.881	Volume: 320.5
Hydrophobic surface: 487.033	Hydrophilic surface: 102.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.