MMsINC Database Search


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

MMsINC code: MMs00164620

Type: Neutral
Formula: C₂₁H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1ncnc2n(ncc12)-c1ccc(cc1)C

InChI:

InChI=1/C21H17N5O3S/c1-13-2-5-15(6-3-13)26-20-16(9-24-26)21(23-11-22-20)30-10-19(27)25-14-4-7-17-18(8-14)29-12-28-17/h2-9,11H,10,12H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.309 kcal/mol

Physical Properties
Molecular Weight: 419.465 g/mol	logS: -6.81094	SlogP: 3.58342	Reactive groups: 0

Topological Properties
Globularity: 0.00726386	Sterimol/B1: 2.64053	Sterimol/B2: 2.8155	Sterimol/B3: 3.87165
Sterimol/B4: 4.80954	Sterimol/L: 24.1755

Surface and Volume Properties
Accessible surface: 695.207	Positive charged surface: 445.193	Negative charged surface: 244.044	Volume: 373.25
Hydrophobic surface: 503.711	Hydrophilic surface: 191.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.