MMsINC Database Search


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MMsINC code: MMs02482961

Type: Neutral
Formula: C₁₅H₂₀N₂O₂S

SMILES:

S1CC(NC12CCCN(C2)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C15H20N2O2S/c18-14(19)13-10-20-15(16-13)7-4-8-17(11-15)9-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2,(H,18,19)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.318 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.76817	SlogP: 2.0347	Reactive groups: 0

Topological Properties
Globularity: 0.124665	Sterimol/B1: 3.08584	Sterimol/B2: 3.36183	Sterimol/B3: 4.44955
Sterimol/B4: 5.86541	Sterimol/L: 14.226

Surface and Volume Properties
Accessible surface: 514.375	Positive charged surface: 330.697	Negative charged surface: 183.678	Volume: 278.125
Hydrophobic surface: 373.253	Hydrophilic surface: 141.122

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.