MMsINC Database Search


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MMsINC code: MMs02932621

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

S(CCCOc1cc(ccc1C(C)C)C)c1ncccn1

InChI:

InChI=1/C17H22N2OS/c1-13(2)15-7-6-14(3)12-16(15)20-10-5-11-21-17-18-8-4-9-19-17/h4,6-9,12-13H,5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7372 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -5.6222	SlogP: 4.46962	Reactive groups: 0

Topological Properties
Globularity: 0.0296953	Sterimol/B1: 1.98775	Sterimol/B2: 3.62172	Sterimol/B3: 3.6269
Sterimol/B4: 8.64791	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 606.151	Positive charged surface: 421.449	Negative charged surface: 184.701	Volume: 313
Hydrophobic surface: 501.266	Hydrophilic surface: 104.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.