MMsINC Database Search


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MMsINC code: MMs02483750

Type: Neutral
Formula: C₂₁H₂₁NOS₂

SMILES:

s1cc(cc1)C(=CCN1COC(C1C)c1ccccc1)c1ccsc1

InChI:

InChI=1/C21H21NOS2/c1-16-21(17-5-3-2-4-6-17)23-15-22(16)10-7-20(18-8-11-24-13-18)19-9-12-25-14-19/h2-9,11-14,16,21H,10,15H2,1H3/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0099 kcal/mol

Physical Properties
Molecular Weight: 367.537 g/mol	logS: -4.93923	SlogP: 5.57359	Reactive groups: 0

Topological Properties
Globularity: 0.14192	Sterimol/B1: 3.26968	Sterimol/B2: 3.36745	Sterimol/B3: 5.92955
Sterimol/B4: 6.81279	Sterimol/L: 16.6894

Surface and Volume Properties
Accessible surface: 631.636	Positive charged surface: 310.305	Negative charged surface: 321.331	Volume: 356.125
Hydrophobic surface: 579.318	Hydrophilic surface: 52.318

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.