MMsINC Database Search


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MMsINC code: MMs01517152

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3999 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -5.90949	SlogP: 3.9696	Reactive groups: 0

Topological Properties
Globularity: 0.0424855	Sterimol/B1: 2.1412	Sterimol/B2: 2.37078	Sterimol/B3: 4.59889
Sterimol/B4: 13.1316	Sterimol/L: 17.7946

Surface and Volume Properties
Accessible surface: 686.727	Positive charged surface: 482.608	Negative charged surface: 204.119	Volume: 363.25
Hydrophobic surface: 534.596	Hydrophilic surface: 152.131

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.