MMsINC Database Search


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MMsINC code: MMs00592871

Type: Neutral
Formula: C₁₄H₁₈N₂OS

SMILES:

S=C1NC(C(CC)C)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C14H18N2OS/c1-3-10(2)12-13(17)16(14(18)15-12)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,15,18)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1038 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -4.28332	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.194606	Sterimol/B1: 2.67472	Sterimol/B2: 3.1368	Sterimol/B3: 5.38748
Sterimol/B4: 6.58659	Sterimol/L: 12.5786

Surface and Volume Properties
Accessible surface: 485.723	Positive charged surface: 283.758	Negative charged surface: 201.965	Volume: 262.125
Hydrophobic surface: 328.687	Hydrophilic surface: 157.036

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

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.