MMsINC Database Search


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MMsINC code: MMs00118142

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S=C(Nc1ccccc1)NCC(O)C

InChI:

InChI=1/C10H14N2OS/c1-8(13)7-11-10(14)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H2,11,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9156 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -2.7695	SlogP: 1.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0427264	Sterimol/B1: 2.56431	Sterimol/B2: 3.58933	Sterimol/B3: 3.8155
Sterimol/B4: 4.10232	Sterimol/L: 14.7229

Surface and Volume Properties
Accessible surface: 440.824	Positive charged surface: 270.109	Negative charged surface: 170.715	Volume: 204.25
Hydrophobic surface: 283.668	Hydrophilic surface: 157.156

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.