MMsINC Database Search


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MMsINC code: MMs01123401

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

s1c(cnc1NC(=O)CN(C(=O)c1ccc(OC)cc1)CCC)C

InChI:

InChI=1/C17H21N3O3S/c1-4-9-20(11-15(21)19-17-18-10-12(2)24-17)16(22)13-5-7-14(23-3)8-6-13/h5-8,10H,4,9,11H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6292 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.78557	SlogP: 2.95102	Reactive groups: 0

Topological Properties
Globularity: 0.0667524	Sterimol/B1: 2.0786	Sterimol/B2: 3.54312	Sterimol/B3: 3.55734
Sterimol/B4: 13.0819	Sterimol/L: 14.8503

Surface and Volume Properties
Accessible surface: 620.837	Positive charged surface: 411.056	Negative charged surface: 209.78	Volume: 327.75
Hydrophobic surface: 505.018	Hydrophilic surface: 115.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.