MMsINC Database Search


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

MMsINC code: MMs00804950

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S

SMILES:

s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H19N3O4S/c1-25-18(24)14-12-7-2-3-8-13(12)26-17(14)21-16(23)15(22)20-10-11-6-4-5-9-19-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0154 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -3.85777	SlogP: 2.32974	Reactive groups: 0

Topological Properties
Globularity: 0.0306194	Sterimol/B1: 2.02618	Sterimol/B2: 3.24135	Sterimol/B3: 3.91573
Sterimol/B4: 9.41393	Sterimol/L: 18.8373

Surface and Volume Properties
Accessible surface: 644.305	Positive charged surface: 438.735	Negative charged surface: 205.57	Volume: 335.75
Hydrophobic surface: 505.098	Hydrophilic surface: 139.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.