MMsINC Database Search


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MMsINC code: MMs02160449

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(Nc1c(cc(cc1C)C)C)NCCO

InChI:

InChI=1/C12H18N2OS/c1-8-6-9(2)11(10(3)7-8)14-12(16)13-4-5-15/h6-7,15H,4-5H2,1-3H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.884 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -3.23715	SlogP: 1.89056	Reactive groups: 0

Topological Properties
Globularity: 0.0556106	Sterimol/B1: 3.3063	Sterimol/B2: 3.35067	Sterimol/B3: 4.127
Sterimol/B4: 5.33391	Sterimol/L: 14.654

Surface and Volume Properties
Accessible surface: 473.613	Positive charged surface: 316.426	Negative charged surface: 157.187	Volume: 239.625
Hydrophobic surface: 354.977	Hydrophilic surface: 118.636

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.