MMsINC Database Search


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MMsINC code: MMs02630666

Type: Neutral
Formula: C₁₅H₂₁N₃OS

SMILES:

S1C(CN=C1N(CC(C)C)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C15H21N3OS/c1-11(2)10-18(15-16-9-12(3)20-15)14(19)17-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2704 kcal/mol

Physical Properties
Molecular Weight: 291.419 g/mol	logS: -4.05892	SlogP: 3.6678	Reactive groups: 0

Topological Properties
Globularity: 0.094526	Sterimol/B1: 2.5391	Sterimol/B2: 3.01949	Sterimol/B3: 3.90976
Sterimol/B4: 8.40387	Sterimol/L: 14.7276

Surface and Volume Properties
Accessible surface: 533.744	Positive charged surface: 357.423	Negative charged surface: 176.321	Volume: 290.625
Hydrophobic surface: 420.909	Hydrophilic surface: 112.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.