MMsINC Database Search


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MMsINC code: MMs00190960

Type: Neutral
Formula: C₂₁H₂₁N₇O₂S

SMILES:

S(c1nccn1C)c1nc(nc(n1)Nc1ccc(OC)cc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H21N7O2S/c1-28-13-12-22-21(28)31-20-26-18(23-14-4-8-16(29-2)9-5-14)25-19(27-20)24-15-6-10-17(30-3)11-7-15/h4-13H,1-3H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7925 kcal/mol

Physical Properties
Molecular Weight: 435.512 g/mol	logS: -7.54205	SlogP: 4.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0410894	Sterimol/B1: 3.28212	Sterimol/B2: 3.34609	Sterimol/B3: 3.58838
Sterimol/B4: 11.639	Sterimol/L: 17.8748

Surface and Volume Properties
Accessible surface: 739.283	Positive charged surface: 534.873	Negative charged surface: 204.41	Volume: 400.375
Hydrophobic surface: 611.67	Hydrophilic surface: 127.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.