MMsINC Database Search


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MMsINC code: MMs01586216

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1C(C)c1ccccc1

InChI:

InChI=1/C21H23N3O2S/c1-3-13-22-19(25)14-27-21-23-18-12-8-7-11-17(18)20(26)24(21)15(2)16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5924 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.92996	SlogP: 4.246	Reactive groups: 0

Topological Properties
Globularity: 0.0797697	Sterimol/B1: 4.59611	Sterimol/B2: 4.74184	Sterimol/B3: 4.84389
Sterimol/B4: 8.30461	Sterimol/L: 17.6892

Surface and Volume Properties
Accessible surface: 674.13	Positive charged surface: 416.395	Negative charged surface: 257.736	Volume: 369.375
Hydrophobic surface: 540.036	Hydrophilic surface: 134.094

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.