MMsINC Database Search


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MMsINC code: MMs02668236

Type: Neutral
Formula: C₁₇H₁₅NS

SMILES:

S=C1N2CCCc3c2c(ccc3)C1c1ccccc1

InChI:

InChI=1/C17H15NS/c19-17-15(12-6-2-1-3-7-12)14-10-4-8-13-9-5-11-18(17)16(13)14/h1-4,6-8,10,15H,5,9,11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7815 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -5.16485	SlogP: 3.91207	Reactive groups: 0

Topological Properties
Globularity: 0.166225	Sterimol/B1: 3.08384	Sterimol/B2: 4.83525	Sterimol/B3: 5.185
Sterimol/B4: 5.82754	Sterimol/L: 12.6201

Surface and Volume Properties
Accessible surface: 477.964	Positive charged surface: 275.197	Negative charged surface: 202.768	Volume: 262
Hydrophobic surface: 416.398	Hydrophilic surface: 61.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.