MMsINC Database Search


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MMsINC code: MMs00152276

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(CCC(=O)NCC)c1c2ncccc2ccc1

InChI:

InChI=1/C14H16N2OS/c1-2-15-13(17)8-10-18-12-7-3-5-11-6-4-9-16-14(11)12/h3-7,9H,2,8,10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6468 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -3.37652	SlogP: 2.8531	Reactive groups: 0

Topological Properties
Globularity: 0.00911682	Sterimol/B1: 2.37889	Sterimol/B2: 2.38151	Sterimol/B3: 4.40542
Sterimol/B4: 5.2074	Sterimol/L: 17.7105

Surface and Volume Properties
Accessible surface: 512.365	Positive charged surface: 333.91	Negative charged surface: 173.17	Volume: 256.625
Hydrophobic surface: 394.561	Hydrophilic surface: 117.804

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