MMsINC Database Search


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

MMsINC code: MMs00230699

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S1C(CC(=O)NCc2ccccc2)C(=O)NC1=N

InChI:

InChI=1/C12H13N3O2S/c13-12-15-11(17)9(18-12)6-10(16)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,14,16)(H2,13,15,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.00559 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.37025	SlogP: 1.12567	Reactive groups: 0

Topological Properties
Globularity: 0.0546965	Sterimol/B1: 2.24385	Sterimol/B2: 3.58122	Sterimol/B3: 4.08052
Sterimol/B4: 4.39139	Sterimol/L: 15.8785

Surface and Volume Properties
Accessible surface: 493.248	Positive charged surface: 277.85	Negative charged surface: 215.398	Volume: 236.5
Hydrophobic surface: 267.961	Hydrophilic surface: 225.287

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