MMsINC Database Search


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MMsINC code: MMs01661955

Type: Neutral
Formula: C₁₇H₁₆N₂OS₂

SMILES:

S1CCN=C1NC(=O)C(Sc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16N2OS2/c20-16(19-17-18-11-12-21-17)15(13-7-3-1-4-8-13)22-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2821 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -6.02551	SlogP: 3.8345	Reactive groups: 0

Topological Properties
Globularity: 0.165487	Sterimol/B1: 3.57664	Sterimol/B2: 3.60942	Sterimol/B3: 3.82559
Sterimol/B4: 8.55836	Sterimol/L: 14.4745

Surface and Volume Properties
Accessible surface: 567.838	Positive charged surface: 324.086	Negative charged surface: 243.752	Volume: 306.5
Hydrophobic surface: 457.771	Hydrophilic surface: 110.067

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.