MMsINC Database Search


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MMsINC code: MMs00910359

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NOS/c1-12-7-8-14-15(11-20-16(14)9-12)17(19)18-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8485 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.55669	SlogP: 4.06924	Reactive groups: 0

Topological Properties
Globularity: 0.0462913	Sterimol/B1: 3.4577	Sterimol/B2: 3.50776	Sterimol/B3: 3.77577
Sterimol/B4: 5.04553	Sterimol/L: 17.3845

Surface and Volume Properties
Accessible surface: 537.565	Positive charged surface: 326.798	Negative charged surface: 210.767	Volume: 285.125
Hydrophobic surface: 478.592	Hydrophilic surface: 58.973

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.