MMsINC Database Search


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MMsINC code: MMs01460600

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)NC(CC)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C21H23N3O2S/c1-4-15(3)22-19(25)13-27-21-23-17-11-7-6-10-16(17)20(26)24(21)18-12-8-5-9-14(18)2/h5-12,15H,4,13H2,1-3H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3205 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.14639	SlogP: 4.29082	Reactive groups: 0

Topological Properties
Globularity: 0.0994349	Sterimol/B1: 2.71983	Sterimol/B2: 5.80325	Sterimol/B3: 6.36175
Sterimol/B4: 7.78408	Sterimol/L: 15.6898

Surface and Volume Properties
Accessible surface: 664.577	Positive charged surface: 406.989	Negative charged surface: 257.588	Volume: 369
Hydrophobic surface: 539.521	Hydrophilic surface: 125.056

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.