MMsINC Database Search


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MMsINC code: MMs02158056

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(Nc1cc(C)c(cc1)C)NCCO

InChI:

InChI=1/C11H16N2OS/c1-8-3-4-10(7-9(8)2)13-11(15)12-5-6-14/h3-4,7,14H,5-6H2,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0262 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -3.39013	SlogP: 1.58214	Reactive groups: 0

Topological Properties
Globularity: 0.0335583	Sterimol/B1: 2.92528	Sterimol/B2: 2.98222	Sterimol/B3: 3.50599
Sterimol/B4: 5.12672	Sterimol/L: 14.4764

Surface and Volume Properties
Accessible surface: 461.664	Positive charged surface: 304.166	Negative charged surface: 157.498	Volume: 222.125
Hydrophobic surface: 320.758	Hydrophilic surface: 140.906

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.