MMsINC Database Search


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MMsINC code: MMs02693971

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S=C(NC(=O)Cc1ccc(OC)cc1)N1CCCCC1

InChI:

InChI=1/C15H20N2O2S/c1-19-13-7-5-12(6-8-13)11-14(18)16-15(20)17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6928 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -3.99145	SlogP: 2.12467	Reactive groups: 0

Topological Properties
Globularity: 0.0493325	Sterimol/B1: 3.26375	Sterimol/B2: 3.44112	Sterimol/B3: 4.21712
Sterimol/B4: 4.6382	Sterimol/L: 17.988

Surface and Volume Properties
Accessible surface: 545.725	Positive charged surface: 389.175	Negative charged surface: 156.549	Volume: 280.75
Hydrophobic surface: 452.309	Hydrophilic surface: 93.416

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.