MMsINC Database Search


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MMsINC code: MMs01048799

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

S(Cc1ccccc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C21H24N2OS/c1-3-22(4-2)21(24)15-23-14-20(18-12-8-9-13-19(18)23)25-16-17-10-6-5-7-11-17/h5-14H,3-4,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0085 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -5.07909	SlogP: 5.3348	Reactive groups: 0

Topological Properties
Globularity: 0.0865765	Sterimol/B1: 2.40604	Sterimol/B2: 4.70826	Sterimol/B3: 5.66778
Sterimol/B4: 7.83468	Sterimol/L: 17.8238

Surface and Volume Properties
Accessible surface: 647.933	Positive charged surface: 389.466	Negative charged surface: 252.338	Volume: 359.625
Hydrophobic surface: 546.19	Hydrophilic surface: 101.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.