MMsINC Database Search


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MMsINC code: MMs00715307

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(NCCc1ccccc1)NCCO

InChI:

InChI=1/C11H16N2OS/c14-9-8-13-11(15)12-7-6-10-4-2-1-3-5-10/h1-5,14H,6-9H2,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0544 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -2.4478	SlogP: 0.68547	Reactive groups: 1

Topological Properties
Globularity: 0.0505806	Sterimol/B1: 3.52869	Sterimol/B2: 3.74043	Sterimol/B3: 3.82467
Sterimol/B4: 3.85199	Sterimol/L: 15.9141

Surface and Volume Properties
Accessible surface: 477.816	Positive charged surface: 308.851	Negative charged surface: 168.965	Volume: 226.375
Hydrophobic surface: 329.953	Hydrophilic surface: 147.863

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.