MMsINC Database Search


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

MMsINC code: MMs02362509

Type: Neutral
Formula: C₁₆H₁₅N₅O₃S

SMILES:

S=C1N=CNc2n(cnc12)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H15N5O3S/c1-2-24-16(23)10-3-5-11(6-4-10)20-12(22)7-21-9-19-13-14(21)17-8-18-15(13)25/h3-6,8-9H,2,7H2,1H3,(H,20,22)(H,17,18,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0308 kcal/mol

Physical Properties
Molecular Weight: 357.394 g/mol	logS: -5.00879	SlogP: 2.0942	Reactive groups: 0

Topological Properties
Globularity: 0.0698791	Sterimol/B1: 3.49431	Sterimol/B2: 3.7829	Sterimol/B3: 4.9892
Sterimol/B4: 4.98976	Sterimol/L: 20.1276

Surface and Volume Properties
Accessible surface: 628.98	Positive charged surface: 385.313	Negative charged surface: 243.667	Volume: 315.75
Hydrophobic surface: 365.776	Hydrophilic surface: 263.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.