MMsINC Database Search


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MMsINC code: MMs00363545

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

S=C(Nc1cc(ccc1)C)N\N=C(\C(C)C)/c1ccccc1

InChI:

InChI=1/C18H21N3S/c1-13(2)17(15-9-5-4-6-10-15)20-21-18(22)19-16-11-7-8-14(3)12-16/h4-13H,1-3H3,(H2,19,21,22)/b20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.304 kcal/mol

Physical Properties
Molecular Weight: 311.453 g/mol	logS: -5.65402	SlogP: 4.34172	Reactive groups: 0

Topological Properties
Globularity: 0.0602875	Sterimol/B1: 2.36164	Sterimol/B2: 3.72303	Sterimol/B3: 4.47898
Sterimol/B4: 7.00984	Sterimol/L: 15.6667

Surface and Volume Properties
Accessible surface: 590.995	Positive charged surface: 336.217	Negative charged surface: 254.779	Volume: 315.5
Hydrophobic surface: 473.378	Hydrophilic surface: 117.617

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.