MMsINC Database Search


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MMsINC code: MMs00627690

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

S=C(NC1CCCC1)NC(=O)c1ccccc1

InChI:

InChI=1/C13H16N2OS/c16-12(10-6-2-1-3-7-10)15-13(17)14-11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6113 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -3.95042	SlogP: 2.2335	Reactive groups: 0

Topological Properties
Globularity: 0.0353486	Sterimol/B1: 3.05575	Sterimol/B2: 3.38855	Sterimol/B3: 3.69412
Sterimol/B4: 5.30704	Sterimol/L: 15.6203

Surface and Volume Properties
Accessible surface: 478.321	Positive charged surface: 288.081	Negative charged surface: 190.24	Volume: 241.375
Hydrophobic surface: 377.449	Hydrophilic surface: 100.872

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

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.