MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03428406

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H19N3OS/c1-3-11(2)22-17-19-13(9-16(21)20-17)8-12-10-18-15-7-5-4-6-14(12)15/h4-7,9-11,18H,3,8H2,1-2H3,(H,19,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2116 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -4.9887	SlogP: 3.61177	Reactive groups: 0

Topological Properties
Globularity: 0.172169	Sterimol/B1: 2.20476	Sterimol/B2: 4.47576	Sterimol/B3: 5.13535
Sterimol/B4: 8.30174	Sterimol/L: 12.5452

Surface and Volume Properties
Accessible surface: 528.316	Positive charged surface: 312.999	Negative charged surface: 210.669	Volume: 303.25
Hydrophobic surface: 333.854	Hydrophilic surface: 194.462

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.