MMsINC Database Search


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MMsINC code: MMs01047558

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

S(C)c1ccc(cc1)CCNC(=O)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H24N2OS/c1-23-15-17(19-5-3-4-6-20(19)23)9-12-21(24)22-14-13-16-7-10-18(25-2)11-8-16/h3-8,10-11,15H,9,12-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9576 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -4.50908	SlogP: 4.55084	Reactive groups: 0

Topological Properties
Globularity: 0.0213951	Sterimol/B1: 2.41222	Sterimol/B2: 2.99995	Sterimol/B3: 3.73693
Sterimol/B4: 7.66056	Sterimol/L: 21.5148

Surface and Volume Properties
Accessible surface: 674.457	Positive charged surface: 421.198	Negative charged surface: 248.509	Volume: 360
Hydrophobic surface: 569.008	Hydrophilic surface: 105.449

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