MMsINC Database Search


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MMsINC code: MMs02769887

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S=C(NCc1ccccc1)N1CCC(O)CC1

InChI:

InChI=1/C13H18N2OS/c16-12-6-8-15(9-7-12)13(17)14-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8055 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -3.06966	SlogP: 1.7842	Reactive groups: 0

Topological Properties
Globularity: 0.084535	Sterimol/B1: 3.00669	Sterimol/B2: 3.46351	Sterimol/B3: 3.82857
Sterimol/B4: 6.25125	Sterimol/L: 14.7908

Surface and Volume Properties
Accessible surface: 494.862	Positive charged surface: 314.221	Negative charged surface: 180.642	Volume: 248.125
Hydrophobic surface: 375.326	Hydrophilic surface: 119.536

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.