MMsINC Database Search


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

MMsINC code: MMs02693796

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NC(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5813 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -2.63496	SlogP: 1.84452	Reactive groups: 0

Topological Properties
Globularity: 0.0807466	Sterimol/B1: 2.1276	Sterimol/B2: 3.4396	Sterimol/B3: 3.9007
Sterimol/B4: 7.33678	Sterimol/L: 16.5432

Surface and Volume Properties
Accessible surface: 539.123	Positive charged surface: 325.062	Negative charged surface: 214.061	Volume: 270.75
Hydrophobic surface: 395.988	Hydrophilic surface: 143.135

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.