MMsINC Database Search


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MMsINC code: MMs00342436

Type: Neutral
Formula: C₁₄H₁₇NOS

SMILES:

s1c(ccc1C)CNCC(O)c1ccccc1

InChI:

InChI=1/C14H17NOS/c1-11-7-8-13(17-11)9-15-10-14(16)12-5-3-2-4-6-12/h2-8,14-16H,9-10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3591 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.8108	SlogP: 3.24162	Reactive groups: 0

Topological Properties
Globularity: 0.0381142	Sterimol/B1: 2.83946	Sterimol/B2: 2.89069	Sterimol/B3: 3.69636
Sterimol/B4: 4.44365	Sterimol/L: 17.1038

Surface and Volume Properties
Accessible surface: 507.313	Positive charged surface: 294.94	Negative charged surface: 212.373	Volume: 250
Hydrophobic surface: 445.804	Hydrophilic surface: 61.509

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

MMs00342437
ASINEX-ZINC04488627