MMsINC Database Search


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MMsINC code: MMs01777125

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S₂

SMILES:

S1\C(=C\c2ccccc2OC)\C(=O)N(c2ccc(N(CC)CC)cc2)C1=S

InChI:

InChI=1/C21H22N2O2S2/c1-4-22(5-2)16-10-12-17(13-11-16)23-20(24)19(27-21(23)26)14-15-8-6-7-9-18(15)25-3/h6-14H,4-5H2,1-3H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.355 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -6.69402	SlogP: 4.9472	Reactive groups: 0

Topological Properties
Globularity: 0.0289825	Sterimol/B1: 2.97234	Sterimol/B2: 3.38243	Sterimol/B3: 4.83004
Sterimol/B4: 6.98851	Sterimol/L: 18.5977

Surface and Volume Properties
Accessible surface: 672.391	Positive charged surface: 400.402	Negative charged surface: 271.99	Volume: 378.5
Hydrophobic surface: 481.922	Hydrophilic surface: 190.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.