MMsINC Database Search


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MMsINC code: MMs03802953

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S1\C(=C\c2[nH]ccc2)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C16H15N3OS/c1-2-11-5-7-12(8-6-11)18-16-19-15(20)14(21-16)10-13-4-3-9-17-13/h3-10,17H,2H2,1H3,(H,18,19,20)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.524 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.59457	SlogP: 3.65947	Reactive groups: 0

Topological Properties
Globularity: 0.0185111	Sterimol/B1: 2.27852	Sterimol/B2: 3.78196	Sterimol/B3: 4.21442
Sterimol/B4: 4.50175	Sterimol/L: 18.7919

Surface and Volume Properties
Accessible surface: 541.637	Positive charged surface: 290.85	Negative charged surface: 250.786	Volume: 280.75
Hydrophobic surface: 373.279	Hydrophilic surface: 168.358

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.