MMsINC Database Search


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MMsINC code: MMs01011051

Type: Neutral
Formula: C₂₃H₁₈N₄O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OC)cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H18N4O2S/c1-29-18-7-4-16(5-8-18)19-14-27-20-9-6-17(11-21(20)30-23(27)26-19)22(28)25-13-15-3-2-10-24-12-15/h2-12,14H,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.337 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -6.01421	SlogP: 4.6039	Reactive groups: 0

Topological Properties
Globularity: 0.012889	Sterimol/B1: 2.89778	Sterimol/B2: 3.54343	Sterimol/B3: 3.69325
Sterimol/B4: 8.56433	Sterimol/L: 21.7079

Surface and Volume Properties
Accessible surface: 702.346	Positive charged surface: 420.198	Negative charged surface: 282.148	Volume: 382.5
Hydrophobic surface: 585.928	Hydrophilic surface: 116.418

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

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Ions/Tautomers related molecules: no related molecules available.