MMsINC Database Search


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MMsINC code: MMs00629019

Type: Neutral
Formula: C₁₅H₁₅NOS

SMILES:

s1cccc1\C=C\C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C15H15NOS/c1-12-4-6-13(7-5-12)11-16-15(17)9-8-14-3-2-10-18-14/h2-10H,11H2,1H3,(H,16,17)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4902 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -4.08532	SlogP: 3.65252	Reactive groups: 0

Topological Properties
Globularity: 0.040951	Sterimol/B1: 3.10717	Sterimol/B2: 3.61692	Sterimol/B3: 3.61848
Sterimol/B4: 5.49435	Sterimol/L: 17.8608

Surface and Volume Properties
Accessible surface: 520.201	Positive charged surface: 267.445	Negative charged surface: 252.756	Volume: 260.625
Hydrophobic surface: 463.714	Hydrophilic surface: 56.487

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