MMsINC Database Search


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MMsINC code: MMs01507536

Type: Neutral
Formula: C₁₄H₁₅NOS

SMILES:

s1cccc1CNC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C14H15NOS/c1-2-11-5-7-12(8-6-11)14(16)15-10-13-4-3-9-17-13/h3-9H,2,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4982 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -4.09472	SlogP: 3.50687	Reactive groups: 0

Topological Properties
Globularity: 0.0442039	Sterimol/B1: 2.39338	Sterimol/B2: 2.60144	Sterimol/B3: 4.60741
Sterimol/B4: 5.67506	Sterimol/L: 15.622

Surface and Volume Properties
Accessible surface: 498.767	Positive charged surface: 267.908	Negative charged surface: 230.859	Volume: 244.375
Hydrophobic surface: 427.414	Hydrophilic surface: 71.353

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.