MMsINC Database Search


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MMsINC code: MMs01048902

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(CC(=O)NC)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C18H23N3O2S/c1-19-17(22)13-24-16-11-21(15-8-4-3-7-14(15)16)12-18(23)20-9-5-2-6-10-20/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3164 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.58349	SlogP: 2.7583	Reactive groups: 0

Topological Properties
Globularity: 0.0599301	Sterimol/B1: 2.55955	Sterimol/B2: 3.66188	Sterimol/B3: 3.67688
Sterimol/B4: 10.5895	Sterimol/L: 16.6767

Surface and Volume Properties
Accessible surface: 629.33	Positive charged surface: 441.512	Negative charged surface: 181.886	Volume: 337.75
Hydrophobic surface: 509.212	Hydrophilic surface: 120.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.