MMsINC Database Search


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MMsINC code: MMs01867305

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

s1c2CCCCc2c2c1ncnc2SCC(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C20H21N3O2S2/c1-12-7-8-15(25-2)14(9-12)23-17(24)10-26-19-18-13-5-3-4-6-16(13)27-20(18)22-11-21-19/h7-9,11H,3-6,10H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5542 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -7.49487	SlogP: 4.61786	Reactive groups: 0

Topological Properties
Globularity: 0.02459	Sterimol/B1: 2.05647	Sterimol/B2: 2.22607	Sterimol/B3: 4.26006
Sterimol/B4: 9.94481	Sterimol/L: 17.7927

Surface and Volume Properties
Accessible surface: 659.855	Positive charged surface: 462.185	Negative charged surface: 192.811	Volume: 366
Hydrophobic surface: 530.721	Hydrophilic surface: 129.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.