MMsINC Database Search


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MMsINC code: MMs01011050

Type: Neutral
Formula: C₂₃H₁₈N₄O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OC)cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C23H18N4O2S/c1-29-18-8-5-15(6-9-18)19-14-27-20-10-7-16(12-21(20)30-23(27)26-19)22(28)25-13-17-4-2-3-11-24-17/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)=110.483 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -6.16713	SlogP: 4.6039	Reactive groups: 0

Topological Properties
Globularity: 0.0129411	Sterimol/B1: 2.73292	Sterimol/B2: 3.46674	Sterimol/B3: 3.78835
Sterimol/B4: 8.64732	Sterimol/L: 21.7062

Surface and Volume Properties
Accessible surface: 701.456	Positive charged surface: 407.161	Negative charged surface: 294.295	Volume: 382.625
Hydrophobic surface: 588.65	Hydrophilic surface: 112.806

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.