MMsINC Database Search


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MMsINC code: MMs00962050

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)N(C)c1ccccc1OCC

InChI:

InChI=1/C22H20N2O3S/c1-4-27-19-8-6-5-7-18(19)24(2)22(25)20-13-15-11-14-12-16(26-3)9-10-17(14)23-21(15)28-20/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.502 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -6.68324	SlogP: 5.1334	Reactive groups: 0

Topological Properties
Globularity: 0.140982	Sterimol/B1: 2.09402	Sterimol/B2: 3.34245	Sterimol/B3: 6.49957
Sterimol/B4: 8.75699	Sterimol/L: 17.417

Surface and Volume Properties
Accessible surface: 653.431	Positive charged surface: 431.915	Negative charged surface: 209.914	Volume: 368.5
Hydrophobic surface: 555.963	Hydrophilic surface: 97.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.