MMsINC Database Search


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MMsINC code: MMs00272789

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S(CCC)C=1NC(=O)CC(C=1C#N)c1ccc(cc1)CC

InChI:

InChI=1/C17H20N2OS/c1-3-9-21-17-15(11-18)14(10-16(20)19-17)13-7-5-12(4-2)6-8-13/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8618 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -5.02209	SlogP: 3.73085	Reactive groups: 0

Topological Properties
Globularity: 0.112989	Sterimol/B1: 2.96419	Sterimol/B2: 4.36171	Sterimol/B3: 5.84275
Sterimol/B4: 6.94486	Sterimol/L: 15.3787

Surface and Volume Properties
Accessible surface: 563.877	Positive charged surface: 336.156	Negative charged surface: 227.721	Volume: 298.75
Hydrophobic surface: 373.741	Hydrophilic surface: 190.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.