MMsINC Database Search


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MMsINC code: MMs02127461

Type: Neutral
Formula: C₁₄H₂₂N₂OS

SMILES:

S=C(Nc1c(cc(cc1C)C)C)NC(CC)CO

InChI:

InChI=1/C14H22N2OS/c1-5-12(8-17)15-14(18)16-13-10(3)6-9(2)7-11(13)4/h6-7,12,17H,5,8H2,1-4H3,(H2,15,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.263 kcal/mol

Physical Properties
Molecular Weight: 266.409 g/mol	logS: -3.76613	SlogP: 2.66916	Reactive groups: 0

Topological Properties
Globularity: 0.0577907	Sterimol/B1: 2.95373	Sterimol/B2: 3.10467	Sterimol/B3: 3.76072
Sterimol/B4: 6.46435	Sterimol/L: 14.4222

Surface and Volume Properties
Accessible surface: 513.759	Positive charged surface: 343.775	Negative charged surface: 169.984	Volume: 273.75
Hydrophobic surface: 387.839	Hydrophilic surface: 125.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.