MMsINC Database Search


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MMsINC code: MMs00115691

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S=C(Nc1ccc(cc1)CC)NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2OS/c1-3-13-6-10-15(11-7-13)18-17(21)19-16(20)14-8-4-12(2)5-9-14/h4-11H,3H2,1-2H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.667 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -6.28142	SlogP: 3.68419	Reactive groups: 0

Topological Properties
Globularity: 0.0185182	Sterimol/B1: 2.39562	Sterimol/B2: 3.64848	Sterimol/B3: 3.99993
Sterimol/B4: 4.13658	Sterimol/L: 19.5321

Surface and Volume Properties
Accessible surface: 563.633	Positive charged surface: 323.232	Negative charged surface: 240.401	Volume: 292.25
Hydrophobic surface: 429.718	Hydrophilic surface: 133.915

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.