MMsINC Database Search


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MMsINC code: MMs00477175

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCC

InChI:

InChI=1/C16H18N2O2S/c1-2-17-15(19)13(11-12-7-4-3-5-8-12)18-16(20)14-9-6-10-21-14/h3-10,13H,2,11H2,1H3,(H,17,19)(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5581 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.66683	SlogP: 2.22527	Reactive groups: 0

Topological Properties
Globularity: 0.0980914	Sterimol/B1: 3.43942	Sterimol/B2: 3.57003	Sterimol/B3: 4.2086
Sterimol/B4: 7.51054	Sterimol/L: 14.8153

Surface and Volume Properties
Accessible surface: 554.532	Positive charged surface: 306.944	Negative charged surface: 247.588	Volume: 291.375
Hydrophobic surface: 466.493	Hydrophilic surface: 88.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.