MMsINC Database Search


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MMsINC code: MMs01052064

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S1c2c(N(CC1C)C(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C17H18N2OS/c1-13-12-19(15-9-5-6-10-16(15)21-13)17(20)18-11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5316 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.58755	SlogP: 4.1634	Reactive groups: 0

Topological Properties
Globularity: 0.0607881	Sterimol/B1: 2.21229	Sterimol/B2: 3.45277	Sterimol/B3: 3.77692
Sterimol/B4: 8.53075	Sterimol/L: 16.0462

Surface and Volume Properties
Accessible surface: 544.692	Positive charged surface: 325.678	Negative charged surface: 219.014	Volume: 287.625
Hydrophobic surface: 456.485	Hydrophilic surface: 88.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.