MMsINC Database Search


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MMsINC code: MMs01471295

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S(CC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1CCCCCC

InChI:

InChI=1/C19H27N3O2S/c1-4-5-6-9-12-22-18(24)15-10-7-8-11-16(15)21-19(22)25-13-17(23)20-14(2)3/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2484 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -6.03493	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.054466	Sterimol/B1: 2.3037	Sterimol/B2: 2.31133	Sterimol/B3: 4.52638
Sterimol/B4: 12.7499	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 679.398	Positive charged surface: 468.716	Negative charged surface: 210.681	Volume: 361.5
Hydrophobic surface: 518.14	Hydrophilic surface: 161.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.