MMsINC Database Search


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MMsINC code: MMs01049000

Type: Neutral
Formula: C₂₁H₂₉N₃O₂S

SMILES:

S(CC(=O)NC(C)C)c1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2

InChI:

InChI=1/C21H29N3O2S/c1-15(2)22-20(25)14-27-19-12-24(18-7-5-4-6-17(18)19)13-21(26)23-10-8-16(3)9-11-23/h4-7,12,15-16H,8-11,13-14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.364 kcal/mol

Physical Properties
Molecular Weight: 387.548 g/mol	logS: -4.75313	SlogP: 3.7829	Reactive groups: 0

Topological Properties
Globularity: 0.0438672	Sterimol/B1: 3.00341	Sterimol/B2: 3.54508	Sterimol/B3: 3.7844
Sterimol/B4: 9.50069	Sterimol/L: 19.8577

Surface and Volume Properties
Accessible surface: 705.607	Positive charged surface: 480.234	Negative charged surface: 219.064	Volume: 386.125
Hydrophobic surface: 538.908	Hydrophilic surface: 166.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.