MMsINC Database Search


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MMsINC code: MMs02010243

Type: Neutral
Formula: C₂₀H₂₀N₂OS

SMILES:

S(CC(=O)N1CCCc2c1cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H20N2OS/c1-21-13-19(16-9-3-5-11-18(16)21)24-14-20(23)22-12-6-8-15-7-2-4-10-17(15)22/h2-5,7,9-11,13H,6,8,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2155 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.86627	SlogP: 4.60897	Reactive groups: 0

Topological Properties
Globularity: 0.0136591	Sterimol/B1: 2.07026	Sterimol/B2: 2.57915	Sterimol/B3: 3.4098
Sterimol/B4: 7.70878	Sterimol/L: 18.1105

Surface and Volume Properties
Accessible surface: 595.692	Positive charged surface: 371.304	Negative charged surface: 219.104	Volume: 328.5
Hydrophobic surface: 530.186	Hydrophilic surface: 65.506

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.