MMsINC Database Search


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

MMsINC code: MMs00862268

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C20H20N2O3S/c1-15-13-19(7-8-20(15)25-2)26(23,24)22-18-5-3-16(4-6-18)14-17-9-11-21-12-10-17/h3-13,22H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4256 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.11581	SlogP: 3.79019	Reactive groups: 0

Topological Properties
Globularity: 0.11823	Sterimol/B1: 2.23124	Sterimol/B2: 3.36378	Sterimol/B3: 6.32011
Sterimol/B4: 7.01615	Sterimol/L: 17.0659

Surface and Volume Properties
Accessible surface: 615.502	Positive charged surface: 417.771	Negative charged surface: 197.731	Volume: 345.625
Hydrophobic surface: 513.863	Hydrophilic surface: 101.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.