MMsINC Database Search


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MMsINC code: MMs01191517

Type: Neutral
Formula: C₂₀H₂₈N₄O₂S

SMILES:

s1cccc1C(=O)Nc1cc(CN(C(=O)C)CCN(C)C)c(N(C)C)cc1

InChI:

InChI=1/C20H28N4O2S/c1-15(25)24(11-10-22(2)3)14-16-13-17(8-9-18(16)23(4)5)21-20(26)19-7-6-12-27-19/h6-9,12-13H,10-11,14H2,1-5H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.097 kcal/mol

Physical Properties
Molecular Weight: 388.536 g/mol	logS: -3.03434	SlogP: 3.2429	Reactive groups: 0

Topological Properties
Globularity: 0.17431	Sterimol/B1: 2.52116	Sterimol/B2: 6.29669	Sterimol/B3: 7.16381
Sterimol/B4: 7.28915	Sterimol/L: 16.245

Surface and Volume Properties
Accessible surface: 688.256	Positive charged surface: 482.476	Negative charged surface: 205.78	Volume: 387.5
Hydrophobic surface: 610.844	Hydrophilic surface: 77.412

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01191518
COMGENEX-ZINC06711667