MMsINC Database Search


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

MMsINC code: MMs01191094

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

s1cccc1C(=O)NC(C)c1nc2cc(ccc2n1C(CC)C)C(O)=O

InChI:

InChI=1/C19H21N3O3S/c1-4-11(2)22-15-8-7-13(19(24)25)10-14(15)21-17(22)12(3)20-18(23)16-6-5-9-26-16/h5-12H,4H2,1-3H3,(H,20,23)(H,24,25)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5602 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -4.40391	SlogP: 4.449	Reactive groups: 0

Topological Properties
Globularity: 0.125714	Sterimol/B1: 2.00742	Sterimol/B2: 2.53257	Sterimol/B3: 6.23422
Sterimol/B4: 10.3519	Sterimol/L: 16.9953

Surface and Volume Properties
Accessible surface: 634.21	Positive charged surface: 338.184	Negative charged surface: 296.026	Volume: 348.25
Hydrophobic surface: 421.376	Hydrophilic surface: 212.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01191095
COMGENEX-ZINC06710814