MMsINC Database Search


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MMsINC code: MMs00417558

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

s1cccc1CNC(=O)CN1CCCC1

InChI:

InChI=1/C11H16N2OS/c14-11(9-13-5-1-2-6-13)12-8-10-4-3-7-15-10/h3-4,7H,1-2,5-6,8-9H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2725 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -1.78795	SlogP: 1.7265	Reactive groups: 0

Topological Properties
Globularity: 0.0513356	Sterimol/B1: 2.99827	Sterimol/B2: 3.22223	Sterimol/B3: 3.50864
Sterimol/B4: 4.0306	Sterimol/L: 15.111

Surface and Volume Properties
Accessible surface: 466.961	Positive charged surface: 311.889	Negative charged surface: 155.072	Volume: 221.5
Hydrophobic surface: 413.271	Hydrophilic surface: 53.69

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

MMs00417559
ASINEX-ZINC04968571