MMsINC Database Search


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MMsINC code: MMs03244008

Type: Neutral
Formula: C₁₈H₂₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(/C(C)C)\c1ccccc1

InChI:

InChI=1/C18H21N3S/c1-13(2)17(15-7-5-4-6-8-15)20-21-18(22)19-16-11-9-14(3)10-12-16/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)=138.17 kcal/mol

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

Topological Properties
Globularity: 0.0365636	Sterimol/B1: 3.36834	Sterimol/B2: 3.83901	Sterimol/B3: 5.18739
Sterimol/B4: 5.43815	Sterimol/L: 17.2051

Surface and Volume Properties
Accessible surface: 589.304	Positive charged surface: 323.88	Negative charged surface: 265.424	Volume: 315.375
Hydrophobic surface: 460.666	Hydrophilic surface: 128.638

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.