MMsINC Database Search


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MMsINC code: MMs00592870

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1375 kcal/mol

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

Topological Properties
Globularity: 0.166646	Sterimol/B1: 2.77714	Sterimol/B2: 4.21047	Sterimol/B3: 4.42496
Sterimol/B4: 6.38857	Sterimol/L: 12.7602

Surface and Volume Properties
Accessible surface: 469.547	Positive charged surface: 273.866	Negative charged surface: 195.681	Volume: 261.5
Hydrophobic surface: 314.621	Hydrophilic surface: 154.926

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.