MMsINC Database Search


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MMsINC code: MMs02610407

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S(c1ccc(Oc2ncc(cn2)-c2ccc(OC)cc2)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C23H20N4O2S/c1-15-12-16(2)27-23(26-15)30-21-10-8-20(9-11-21)29-22-24-13-18(14-25-22)17-4-6-19(28-3)7-5-17/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.878 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -8.12559	SlogP: 5.50254	Reactive groups: 0

Topological Properties
Globularity: 0.0155152	Sterimol/B1: 2.04762	Sterimol/B2: 2.84639	Sterimol/B3: 4.35171
Sterimol/B4: 6.81023	Sterimol/L: 24.1506

Surface and Volume Properties
Accessible surface: 724.603	Positive charged surface: 453.561	Negative charged surface: 259.489	Volume: 393.375
Hydrophobic surface: 626.863	Hydrophilic surface: 97.74

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

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Ions/Tautomers related molecules: no related molecules available.