MMsINC Database Search


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MMsINC code: MMs00592873

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)=36.3903 kcal/mol

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

Topological Properties
Globularity: 0.0938856	Sterimol/B1: 3.00423	Sterimol/B2: 3.59718	Sterimol/B3: 4.09078
Sterimol/B4: 5.73612	Sterimol/L: 14.978

Surface and Volume Properties
Accessible surface: 484.558	Positive charged surface: 273.312	Negative charged surface: 211.245	Volume: 261.125
Hydrophobic surface: 332.504	Hydrophilic surface: 152.054

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.