MMsINC Database Search


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

MMsINC code: MMs01001196

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)C1=NC(=O)C=C(N)N1Cc1occc1

InChI:

InChI=1/C18H18N4O3S/c1-12-4-6-13(7-5-12)20-17(24)11-26-18-21-16(23)9-15(19)22(18)10-14-3-2-8-25-14/h2-9H,10-11,19H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2941 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -5.64439	SlogP: 2.72462	Reactive groups: 0

Topological Properties
Globularity: 0.0472964	Sterimol/B1: 3.07959	Sterimol/B2: 3.98462	Sterimol/B3: 4.45035
Sterimol/B4: 6.87717	Sterimol/L: 18.0869

Surface and Volume Properties
Accessible surface: 630.263	Positive charged surface: 363.127	Negative charged surface: 267.135	Volume: 336.5
Hydrophobic surface: 441.346	Hydrophilic surface: 188.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.