MMsINC Database Search


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MMsINC code: MMs00312771

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H22N4OS/c1-14-4-6-15(7-5-14)18-12-21-20(23-18)26-13-19(25)22-16-8-10-17(11-9-16)24(2)3/h4-12H,13H2,1-3H3,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4803 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.40518	SlogP: 4.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0071443	Sterimol/B1: 2.98133	Sterimol/B2: 3.02353	Sterimol/B3: 3.41632
Sterimol/B4: 4.6212	Sterimol/L: 23.6848

Surface and Volume Properties
Accessible surface: 676.538	Positive charged surface: 451.898	Negative charged surface: 224.64	Volume: 358
Hydrophobic surface: 552.709	Hydrophilic surface: 123.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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.