MMsINC Database Search


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MMsINC code: MMs01618428

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1c2CCCCc2cc1C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C18H21NO2S/c1-12(14-8-4-5-9-15(14)21-2)19-18(20)17-11-13-7-3-6-10-16(13)22-17/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6753 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.57198	SlogP: 4.22194	Reactive groups: 0

Topological Properties
Globularity: 0.0437832	Sterimol/B1: 2.23622	Sterimol/B2: 2.67103	Sterimol/B3: 5.35619
Sterimol/B4: 6.55282	Sterimol/L: 17.0928

Surface and Volume Properties
Accessible surface: 582.617	Positive charged surface: 390.694	Negative charged surface: 191.923	Volume: 310.75
Hydrophobic surface: 525.631	Hydrophilic surface: 56.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.