MMsINC Database Search


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

MMsINC code: MMs00078334

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H15N3O3S/c1-11(18)17-13-2-4-14(5-3-13)21(19,20)16-10-12-6-8-15-9-7-12/h2-9,16H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9461 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -1.94207	SlogP: 1.7849	Reactive groups: 0

Topological Properties
Globularity: 0.0690939	Sterimol/B1: 3.65519	Sterimol/B2: 3.73352	Sterimol/B3: 3.90328
Sterimol/B4: 5.89319	Sterimol/L: 17.3646

Surface and Volume Properties
Accessible surface: 534.466	Positive charged surface: 325.817	Negative charged surface: 208.649	Volume: 272.75
Hydrophobic surface: 380.425	Hydrophilic surface: 154.041

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.