MMsINC Database Search


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MMsINC code: MMs00790253

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S=C(N1CCCCC1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C14H18N2O2S/c1-18-12-7-5-6-11(10-12)15-13(17)14(19)16-8-3-2-4-9-16/h5-7,10H,2-4,8-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6861 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.92998	SlogP: 2.447	Reactive groups: 0

Topological Properties
Globularity: 0.0471344	Sterimol/B1: 3.19901	Sterimol/B2: 3.64444	Sterimol/B3: 4.26851
Sterimol/B4: 4.93648	Sterimol/L: 17.0574

Surface and Volume Properties
Accessible surface: 519.031	Positive charged surface: 353.596	Negative charged surface: 165.435	Volume: 268.75
Hydrophobic surface: 421.533	Hydrophilic surface: 97.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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.