MMsINC Database Search


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

MMsINC code: MMs00405069

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cccnc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C16H19N3O3S/c1-12-6-8-15(9-7-12)19(23(3,21)22)13(2)16(20)18-14-5-4-10-17-11-14/h4-11,13H,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.625 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -2.83786	SlogP: 2.18322	Reactive groups: 0

Topological Properties
Globularity: 0.248928	Sterimol/B1: 2.15615	Sterimol/B2: 4.32767	Sterimol/B3: 4.52397
Sterimol/B4: 9.11838	Sterimol/L: 13.8658

Surface and Volume Properties
Accessible surface: 555.942	Positive charged surface: 340.562	Negative charged surface: 215.38	Volume: 308.125
Hydrophobic surface: 446.283	Hydrophilic surface: 109.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.