MMsINC Database Search


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MMsINC code: MMs02612417

Type: Neutral
Formula: C₂₂H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1c2[nH]c(cc2ccc1)C(=O)NCc1ccncc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H20N4O4S/c1-30-17-5-7-18(8-6-17)31(28,29)26-19-4-2-3-16-13-20(25-21(16)19)22(27)24-14-15-9-11-23-12-10-15/h2-13,25-26H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2643 kcal/mol

Physical Properties
Molecular Weight: 436.492 g/mol	logS: -4.19581	SlogP: 3.5687	Reactive groups: 0

Topological Properties
Globularity: 0.159714	Sterimol/B1: 2.26728	Sterimol/B2: 2.8727	Sterimol/B3: 8.03755
Sterimol/B4: 8.40843	Sterimol/L: 16.8799

Surface and Volume Properties
Accessible surface: 705.402	Positive charged surface: 432.353	Negative charged surface: 267.794	Volume: 388.375
Hydrophobic surface: 531.371	Hydrophilic surface: 174.031

Pharmacophoric Properties
Hydrogen bond donors: 3	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.