MMsINC Database Search


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MMsINC code: MMs02162093

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S=C(NCc1ccccc1)NCCO

InChI:

InChI=1/C10H14N2OS/c13-7-6-11-10(14)12-8-9-4-2-1-3-5-9/h1-5,13H,6-8H2,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5024 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -2.38633	SlogP: 0.9094	Reactive groups: 1

Topological Properties
Globularity: 0.0817633	Sterimol/B1: 2.9115	Sterimol/B2: 3.31645	Sterimol/B3: 3.95408
Sterimol/B4: 5.4155	Sterimol/L: 14.3539

Surface and Volume Properties
Accessible surface: 449.342	Positive charged surface: 284.311	Negative charged surface: 165.031	Volume: 206.5
Hydrophobic surface: 300.39	Hydrophilic surface: 148.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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.