MMsINC Database Search


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MMsINC code: MMs01709944

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

s1c2c(nc1C1N(CCC1)C(=O)c1ccc(SC)cc1OC)cccc2

InChI:

InChI=1/C20H20N2O2S2/c1-24-17-12-13(25-2)9-10-14(17)20(23)22-11-5-7-16(22)19-21-15-6-3-4-8-18(15)26-19/h3-4,6,8-10,12,16H,5,7,11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.043 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -5.33401	SlogP: 5.0996	Reactive groups: 0

Topological Properties
Globularity: 0.218839	Sterimol/B1: 2.26861	Sterimol/B2: 2.37961	Sterimol/B3: 7.71841
Sterimol/B4: 8.62397	Sterimol/L: 16.9277

Surface and Volume Properties
Accessible surface: 631.534	Positive charged surface: 388.711	Negative charged surface: 242.823	Volume: 355.375
Hydrophobic surface: 543.327	Hydrophilic surface: 88.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.