MMsINC Database Search


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MMsINC code: MMs01229614

Type: Neutral
Formula: C₁₄H₁₈N₂OS

SMILES:

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

InChI:

InChI=1/C14H18N2OS/c1-10(2)8-12-13(17)16(14(18)15-12)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3884 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -4.59677	SlogP: 2.5844	Reactive groups: 0

Topological Properties
Globularity: 0.0944842	Sterimol/B1: 2.18197	Sterimol/B2: 2.94249	Sterimol/B3: 5.02051
Sterimol/B4: 6.56302	Sterimol/L: 14.815

Surface and Volume Properties
Accessible surface: 494.563	Positive charged surface: 285.845	Negative charged surface: 208.718	Volume: 261.25
Hydrophobic surface: 332.441	Hydrophilic surface: 162.122

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.