MMsINC Database Search


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MMsINC code: MMs00405615

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc(nc2c1cccc2)C(C)C

InChI:

InChI=1/C21H21N3O3S/c1-13(2)20-23-16-6-4-3-5-15(16)21(24-20)28-12-19(25)22-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3225 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -6.10894	SlogP: 4.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0290891	Sterimol/B1: 2.43634	Sterimol/B2: 2.57313	Sterimol/B3: 4.79851
Sterimol/B4: 9.42402	Sterimol/L: 19.8314

Surface and Volume Properties
Accessible surface: 673.47	Positive charged surface: 434.358	Negative charged surface: 233.827	Volume: 368.75
Hydrophobic surface: 515.614	Hydrophilic surface: 157.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.