MMsINC Database Search


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MMsINC code: MMs01031128

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S1c2c(N(C(C(=O)NCc3ncccc3)C)C(=O)CC1(C)C)cccc2

InChI:

InChI=1/C20H23N3O2S/c1-14(19(25)22-13-15-8-6-7-11-21-15)23-16-9-4-5-10-17(16)26-20(2,3)12-18(23)24/h4-11,14H,12-13H2,1-3H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.048 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -4.35002	SlogP: 3.6603	Reactive groups: 0

Topological Properties
Globularity: 0.061031	Sterimol/B1: 2.27812	Sterimol/B2: 4.33495	Sterimol/B3: 5.38912
Sterimol/B4: 6.68043	Sterimol/L: 17.5589

Surface and Volume Properties
Accessible surface: 618.156	Positive charged surface: 386.557	Negative charged surface: 231.598	Volume: 354.25
Hydrophobic surface: 484.526	Hydrophilic surface: 133.63

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

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Ions/Tautomers related molecules: no related molecules available.