MMsINC Database Search


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MMsINC code: MMs03903870

Type: Neutral
Formula: C₁₅H₁₆N₂OS

SMILES:

s1c2CCCCc2cc1C(=O)NCc1ncccc1

InChI:

InChI=1/C15H16N2OS/c18-15(17-10-12-6-3-4-8-16-12)14-9-11-5-1-2-7-13(11)19-14/h3-4,6,8-9H,1-2,5,7,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3319 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.08917	SlogP: 3.21824	Reactive groups: 0

Topological Properties
Globularity: 0.0438578	Sterimol/B1: 2.4198	Sterimol/B2: 3.393	Sterimol/B3: 4.76949
Sterimol/B4: 5.25245	Sterimol/L: 16.2646

Surface and Volume Properties
Accessible surface: 519.465	Positive charged surface: 343.529	Negative charged surface: 175.936	Volume: 263.125
Hydrophobic surface: 454.602	Hydrophilic surface: 64.863

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.