MMsINC Database Search


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MMsINC code: MMs03330398

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S1c2c(N(CC(=O)N(C(C)C)c3ccccc3)C1=N)cccc2

InChI:

InChI=1/C18H19N3OS/c1-13(2)21(14-8-4-3-5-9-14)17(22)12-20-15-10-6-7-11-16(15)23-18(20)19/h3-11,13,19H,12H2,1-2H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.602 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.85709	SlogP: 3.97507	Reactive groups: 0

Topological Properties
Globularity: 0.210544	Sterimol/B1: 2.93435	Sterimol/B2: 3.10851	Sterimol/B3: 7.23169
Sterimol/B4: 7.29555	Sterimol/L: 14.8116

Surface and Volume Properties
Accessible surface: 552.148	Positive charged surface: 298.166	Negative charged surface: 253.982	Volume: 312.375
Hydrophobic surface: 394.952	Hydrophilic surface: 157.196

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.